N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C113H135FN12O11 — CID 159902089

IUPACN,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(OC)cccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O5.C38H46N4O3.C37H43FN4O3/c1-6-8-19-40(20-9-7-2)38(45)32-21-26(3)42(39-32)33-18-17-28(36-34(46-4)15-12-16-35(36)47-5)23-31(33)37(44)41-24-29-14-11-10-13-27(29)22-30(41)25-43;1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-5-7-15-40(16-8-6-2)37(45)34-19-26(4)42(39-34)35-14-13-28(30-17-25(3)18-31(38)20-30)22-33(35)36(44)41-23-29-12-10-9-11-27(29)21-32(41)24-43/h10-18,21,23,30,43H,6-9,19-20,22,24-25H2,1-5H3;10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;9-14,17-20,22,32,43H,5-8,15-16,21,23-24H2,1-4H3/t30-;33-;32-/m000/s1
InChIKeyNWCBHZKKYRYENO-BBRAVFNMSA-N
MW1856.39 g/mol
LogP20.43
Rot. Bonds35

About N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159902089) has the molecular formula C113H135FN12O11 and a molecular weight of 1856.39 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159902089
Molecular FormulaC113H135FN12O11
Molecular Weight1856.39 g/mol
Exact Mass1855.04
IUPAC NameN,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(OC)cccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O5.C38H46N4O3.C37H43FN4O3/c1-6-8-19-40(20-9-7-2)38(45)32-21-26(3)42(39-32)33-18-17-28(36-34(46-4)15-12-16-35(36)47-5)23-31(33)37(44)41-24-29-14-11-10-13-27(29)22-30(41)25-43;1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-5-7-15-40(16-8-6-2)37(45)34-19-26(4)42(39-34)35-14-13-28(30-17-25(3)18-31(38)20-30)22-33(35)36(44)41-23-29-12-10-9-11-27(29)21-32(41)24-43/h10-18,21,23,30,43H,6-9,19-20,22,24-25H2,1-5H3;10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;9-14,17-20,22,32,43H,5-8,15-16,21,23-24H2,1-4H3/t30-;33-;32-/m000/s1
InChIKeyNWCBHZKKYRYENO-BBRAVFNMSA-N
XLogP20.43
TPSA254.47 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001856.39
LogP ≤ 520.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 159902089) is N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(OC)cccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NWCBHZKKYRYENO-BBRAVFNMSA-N. The full InChI is InChI=1S/C38H46N4O5.C38H46N4O3.C37H43FN4O3/c1-6-8-19-40(20-9-7-2)38(45)32-21-26(3)42(39-32)33-18-17-28(36-34(46-4)15-12-16-35(36)47-5)23-31(33)37(44)41-24-29-14-11-10-13-27(29)22-30(41)25-43;1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-5-7-15-40(16-8-6-2)37(45)34-19-26(4)42(39-34)35-14-13-28(30-17-25(3)18-31(38)20-30)22-33(35)36(44)41-23-29-12-10-9-11-27(29)21-32(41)24-43/h10-18,21,23,30,43H,6-9,19-20,22,24-25H2,1-5H3;10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;9-14,17-20,22,32,43H,5-8,15-16,21,23-24H2,1-4H3/t30-;33-;32-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1856.39 g/mol, XLogP of 20.43, 35 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3-fluoro-5-methylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159902089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).