N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C118H138ClN13O14 — CID 158716290

IUPACN,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4.C39H48N4O6.C38H44ClN5O4/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46;1-7-9-17-41(18-10-8-2)39(46)33-19-26(3)43(40-33)34-16-15-28(30-22-35(47-4)37(49-6)36(23-30)48-5)21-32(34)38(45)42-24-29-14-12-11-13-27(29)20-31(42)25-44;1-5-7-17-42(18-8-6-2)38(48)34-19-25(3)44(41-34)35-16-14-27(28-13-15-31(33(39)22-28)36(46)40-4)21-32(35)37(47)43-23-29-12-10-9-11-26(29)20-30(43)24-45/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3;11-16,19,21-23,31,44H,7-10,17-18,20,24-25H2,1-6H3;9-16,19,21-22,30,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)/t35-;31-;30-/m000/s1
InChIKeyIJISBRJWVPTYTB-LIMBFTBPSA-N
MW1997.93 g/mol
LogP20.55
Rot. Bonds38

About N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158716290) has the molecular formula C118H138ClN13O14 and a molecular weight of 1997.93 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158716290
Molecular FormulaC118H138ClN13O14
Molecular Weight1997.93 g/mol
Exact Mass1996.02
IUPAC NameN,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4.C39H48N4O6.C38H44ClN5O4/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46;1-7-9-17-41(18-10-8-2)39(46)33-19-26(3)43(40-33)34-16-15-28(30-22-35(47-4)37(49-6)36(23-30)48-5)21-32(34)38(45)42-24-29-14-12-11-13-27(29)20-31(42)25-44;1-5-7-17-42(18-8-6-2)38(48)34-19-25(3)44(41-34)35-16-14-27(28-13-15-31(33(39)22-28)36(46)40-4)21-32(35)37(47)43-23-29-12-10-9-11-26(29)20-30(43)24-45/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3;11-16,19,21-23,31,44H,7-10,17-18,20,24-25H2,1-6H3;9-16,19,21-22,30,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)/t35-;31-;30-/m000/s1
InChIKeyIJISBRJWVPTYTB-LIMBFTBPSA-N
XLogP20.55
TPSA302.03 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001997.93
LogP ≤ 520.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)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-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 158716290) is N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is IJISBRJWVPTYTB-LIMBFTBPSA-N. The full InChI is InChI=1S/C41H46N4O4.C39H48N4O6.C38H44ClN5O4/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46;1-7-9-17-41(18-10-8-2)39(46)33-19-26(3)43(40-33)34-16-15-28(30-22-35(47-4)37(49-6)36(23-30)48-5)21-32(34)38(45)42-24-29-14-12-11-13-27(29)20-31(42)25-44;1-5-7-17-42(18-8-6-2)38(48)34-19-25(3)44(41-34)35-16-14-27(28-13-15-31(33(39)22-28)36(46)40-4)21-32(35)37(47)43-23-29-12-10-9-11-26(29)20-30(43)24-45/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3;11-16,19,21-23,31,44H,7-10,17-18,20,24-25H2,1-6H3;9-16,19,21-22,30,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)/t35-;31-;30-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1997.93 g/mol, XLogP of 20.55, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[3-chloro-4-(methylcarbamoyl)phenyl]-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158716290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).