N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C115H134ClN13O11 — CID 160501904

IUPACN,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(Cl)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC(C)C)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cncc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H43N5O3.C39H48N4O4.C37H43ClN4O4/c1-4-6-18-42(19-7-5-2)39(47)36-20-27(3)44(41-36)37-17-16-29(35-24-40-23-30-13-10-11-15-33(30)35)22-34(37)38(46)43-25-31-14-9-8-12-28(31)21-32(43)26-45;1-6-8-20-41(21-9-7-2)39(46)36-22-28(5)43(40-36)37-19-16-31(29-14-17-34(18-15-29)47-27(3)4)24-35(37)38(45)42-25-32-13-11-10-12-30(32)23-33(42)26-44;1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(31-22-29(38)14-16-35(31)46-4)21-32(34)36(44)41-23-28-12-10-9-11-26(28)20-30(41)24-43/h8-17,20,22-24,32,45H,4-7,18-19,21,25-26H2,1-3H3;10-19,22,24,27,33,44H,6-9,20-21,23,25-26H2,1-5H3;9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t32-;33-;30-/m000/s1
InChIKeyQRWVRKLQVKQTGD-XUBIPXGOSA-N
MW1909.87 g/mol
LogP21.35
Rot. Bonds36

About N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160501904) has the molecular formula C115H134ClN13O11 and a molecular weight of 1909.87 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID160501904
Molecular FormulaC115H134ClN13O11
Molecular Weight1909.87 g/mol
Exact Mass1908.00
IUPAC NameN,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(Cl)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC(C)C)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cncc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H43N5O3.C39H48N4O4.C37H43ClN4O4/c1-4-6-18-42(19-7-5-2)39(47)36-20-27(3)44(41-36)37-17-16-29(35-24-40-23-30-13-10-11-15-33(30)35)22-34(37)38(46)43-25-31-14-9-8-12-28(31)21-32(43)26-45;1-6-8-20-41(21-9-7-2)39(46)36-22-28(5)43(40-36)37-19-16-31(29-14-17-34(18-15-29)47-27(3)4)24-35(37)38(45)42-25-32-13-11-10-12-30(32)23-33(42)26-44;1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(31-22-29(38)14-16-35(31)46-4)21-32(34)36(44)41-23-28-12-10-9-11-26(28)20-30(41)24-43/h8-17,20,22-24,32,45H,4-7,18-19,21,25-26H2,1-3H3;10-19,22,24,27,33,44H,6-9,20-21,23,25-26H2,1-5H3;9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t32-;33-;30-/m000/s1
InChIKeyQRWVRKLQVKQTGD-XUBIPXGOSA-N
XLogP21.35
TPSA267.36 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.87
LogP ≤ 521.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 160501904) is N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(Cl)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC(C)C)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cncc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QRWVRKLQVKQTGD-XUBIPXGOSA-N. The full InChI is InChI=1S/C39H43N5O3.C39H48N4O4.C37H43ClN4O4/c1-4-6-18-42(19-7-5-2)39(47)36-20-27(3)44(41-36)37-17-16-29(35-24-40-23-30-13-10-11-15-33(30)35)22-34(37)38(46)43-25-31-14-9-8-12-28(31)21-32(43)26-45;1-6-8-20-41(21-9-7-2)39(46)36-22-28(5)43(40-36)37-19-16-31(29-14-17-34(18-15-29)47-27(3)4)24-35(37)38(45)42-25-32-13-11-10-12-30(32)23-33(42)26-44;1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(31-22-29(38)14-16-35(31)46-4)21-32(34)36(44)41-23-28-12-10-9-11-26(28)20-30(41)24-43/h8-17,20,22-24,32,45H,4-7,18-19,21,25-26H2,1-3H3;10-19,22,24,27,33,44H,6-9,20-21,23,25-26H2,1-5H3;9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t32-;33-;30-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1909.87 g/mol, XLogP of 21.35, 36 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-isoquinolin-4-ylphenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160501904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).