N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C121H152N16O13 — CID 158434500

IUPACN,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)N3CCCC3)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC3CCCCC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C44H54N6O5.C39H47N5O4.C38H51N5O4/c1-4-6-21-48(22-7-5-2)44(55)39-25-31(3)50(46-39)40-20-19-35(27-38(40)43(54)49-29-34-18-12-11-17-33(34)26-36(49)30-51)45-42(53)37(32-15-9-8-10-16-32)28-41(52)47-23-13-14-24-47;1-5-7-20-42(21-8-6-2)39(48)35-22-27(3)44(41-35)36-19-18-32(40-37(46)28(4)29-14-10-9-11-15-29)24-34(36)38(47)43-25-31-17-13-12-16-30(31)23-33(43)26-45;1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-31(39-36(45)22-28-13-9-8-10-14-28)24-33(35)37(46)42-25-30-16-12-11-15-29(30)23-32(42)26-44/h8-12,15-20,25,27,36-37,51H,4-7,13-14,21-24,26,28-30H2,1-3H3,(H,45,53);9-19,22,24,28,33,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46);11-12,15-18,21,24,28,32,44H,4-10,13-14,19-20,22-23,25-26H2,1-3H3,(H,39,45)/t36-,37?;28?,33-;32-/m000/s1
InChIKeyHCBDIOVUVORKFJ-PFQTWHMXSA-N
MW2038.65 g/mol
LogP19.73
Rot. Bonds41

About N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158434500) has the molecular formula C121H152N16O13 and a molecular weight of 2038.65 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158434500
Molecular FormulaC121H152N16O13
Molecular Weight2038.65 g/mol
Exact Mass2037.17
IUPAC NameN,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)N3CCCC3)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC3CCCCC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C44H54N6O5.C39H47N5O4.C38H51N5O4/c1-4-6-21-48(22-7-5-2)44(55)39-25-31(3)50(46-39)40-20-19-35(27-38(40)43(54)49-29-34-18-12-11-17-33(34)26-36(49)30-51)45-42(53)37(32-15-9-8-10-16-32)28-41(52)47-23-13-14-24-47;1-5-7-20-42(21-8-6-2)39(48)35-22-27(3)44(41-35)36-19-18-32(40-37(46)28(4)29-14-10-9-11-15-29)24-34(36)38(47)43-25-31-17-13-12-16-30(31)23-33(43)26-45;1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-31(39-36(45)22-28-13-9-8-10-14-28)24-33(35)37(46)42-25-30-16-12-11-15-29(30)23-32(42)26-44/h8-12,15-20,25,27,36-37,51H,4-7,13-14,21-24,26,28-30H2,1-3H3,(H,45,53);9-19,22,24,28,33,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46);11-12,15-18,21,24,28,32,44H,4-10,13-14,19-20,22-23,25-26H2,1-3H3,(H,39,45)/t36-,37?;28?,33-;32-/m000/s1
InChIKeyHCBDIOVUVORKFJ-PFQTWHMXSA-N
XLogP19.73
TPSA343.62 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002038.65
LogP ≤ 519.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 25256801
1-(2-(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44564607
1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570038
1-(2-((R)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44593461
N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957627
1-[4-(benzylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 117957654
N,N-dibutyl-1-[4-(dimethylsulfinamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957650
N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71610988
N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611262
N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71616338
N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71616340
N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132703

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 158434500) is N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)N3CCCC3)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC3CCCCC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HCBDIOVUVORKFJ-PFQTWHMXSA-N. The full InChI is InChI=1S/C44H54N6O5.C39H47N5O4.C38H51N5O4/c1-4-6-21-48(22-7-5-2)44(55)39-25-31(3)50(46-39)40-20-19-35(27-38(40)43(54)49-29-34-18-12-11-17-33(34)26-36(49)30-51)45-42(53)37(32-15-9-8-10-16-32)28-41(52)47-23-13-14-24-47;1-5-7-20-42(21-8-6-2)39(48)35-22-27(3)44(41-35)36-19-18-32(40-37(46)28(4)29-14-10-9-11-15-29)24-34(36)38(47)43-25-31-17-13-12-16-30(31)23-33(43)26-45;1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-31(39-36(45)22-28-13-9-8-10-14-28)24-33(35)37(46)42-25-30-16-12-11-15-29(30)23-32(42)26-44/h8-12,15-20,25,27,36-37,51H,4-7,13-14,21-24,26,28-30H2,1-3H3,(H,45,53);9-19,22,24,28,33,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46);11-12,15-18,21,24,28,32,44H,4-10,13-14,19-20,22-23,25-26H2,1-3H3,(H,39,45)/t36-,37?;28?,33-;32-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2038.65 g/mol, XLogP of 19.73, 41 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[(2-cyclohexylacetyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-oxo-2-phenyl-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158434500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).