1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C124H137Cl2N15O15S — CID 161004470

IUPAC1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CSc3cc(C)c(Cl)cc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H47N5O5.C42H45N5O6.C39H45Cl2N5O4S/c1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49;1-4-6-18-45(19-7-5-2)41(51)35-20-27(3)47(44-35)36-17-16-32(24-34(36)40(50)46-25-31-15-11-10-12-28(31)21-33(46)26-48)43-39(49)42-52-37-22-29-13-8-9-14-30(29)23-38(37)53-42;1-5-7-15-44(16-8-6-2)39(50)34-18-26(4)46(43-34)35-14-13-29(42-37(48)24-51-36-17-25(3)32(40)21-33(36)41)20-31(35)38(49)45-22-28-12-10-9-11-27(28)19-30(45)23-47/h8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50);8-17,20,22-24,33,42,48H,4-7,18-19,21,25-26H2,1-3H3,(H,43,49);9-14,17-18,20-21,30,47H,5-8,15-16,19,22-24H2,1-4H3,(H,42,48)/t34-;33-;30-/m000/s1
InChIKeyTWHYWWKEPJNTDU-KNSRYPKHSA-N
MW2180.52 g/mol
LogP22.63
Rot. Bonds40

About 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161004470) has the molecular formula C124H137Cl2N15O15S and a molecular weight of 2180.52 g/mol. Its IUPAC name is 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID161004470
Molecular FormulaC124H137Cl2N15O15S
Molecular Weight2180.52 g/mol
Exact Mass2177.95
IUPAC Name1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CSc3cc(C)c(Cl)cc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H47N5O5.C42H45N5O6.C39H45Cl2N5O4S/c1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49;1-4-6-18-45(19-7-5-2)41(51)35-20-27(3)47(44-35)36-17-16-32(24-34(36)40(50)46-25-31-15-11-10-12-28(31)21-33(46)26-48)43-39(49)42-52-37-22-29-13-8-9-14-30(29)23-38(37)53-42;1-5-7-15-44(16-8-6-2)39(50)34-18-26(4)46(43-34)35-14-13-29(42-37(48)24-51-36-17-25(3)32(40)21-33(36)41)20-31(35)38(49)45-22-28-12-10-9-11-27(28)19-30(45)23-47/h8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50);8-17,20,22-24,33,42,48H,4-7,18-19,21,25-26H2,1-3H3,(H,43,49);9-14,17-18,20-21,30,47H,5-8,15-16,19,22-24H2,1-4H3,(H,42,48)/t34-;33-;30-/m000/s1
InChIKeyTWHYWWKEPJNTDU-KNSRYPKHSA-N
XLogP22.63
TPSA351.00 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002180.52
LogP ≤ 522.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 161004470) is 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CSc3cc(C)c(Cl)cc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is TWHYWWKEPJNTDU-KNSRYPKHSA-N. The full InChI is InChI=1S/C43H47N5O5.C42H45N5O6.C39H45Cl2N5O4S/c1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49;1-4-6-18-45(19-7-5-2)41(51)35-20-27(3)47(44-35)36-17-16-32(24-34(36)40(50)46-25-31-15-11-10-12-28(31)21-33(46)26-48)43-39(49)42-52-37-22-29-13-8-9-14-30(29)23-38(37)53-42;1-5-7-15-44(16-8-6-2)39(50)34-18-26(4)46(43-34)35-14-13-29(42-37(48)24-51-36-17-25(3)32(40)21-33(36)41)20-31(35)38(49)45-22-28-12-10-9-11-27(28)19-30(45)23-47/h8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50);8-17,20,22-24,33,42,48H,4-7,18-19,21,25-26H2,1-3H3,(H,43,49);9-14,17-18,20-21,30,47H,5-8,15-16,19,22-24H2,1-4H3,(H,42,48)/t34-;33-;30-/m000/s1.
What are the key properties of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2180.52 g/mol, XLogP of 22.63, 40 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]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-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161004470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).