5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide

C35H31ClN4O3 — CID 112500242

IUPAC5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C35H31ClN4O3/c1-22-18-24-6-4-5-7-25(24)21-39(22)34(42)30-13-8-26(36)19-32(30)33-20-31(23(2)38(33)3)35(43)40(28-14-16-37-17-15-28)27-9-11-29(41)12-10-27/h4-17,19-20,22,41H,18,21H2,1-3H3/t22-/m1/s1
InChIKeyIMOMYGYJCIBYOD-JOCHJYFZSA-N
MW591.11 g/mol
LogP7.32
Rot. Bonds5

About 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide

5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide (PubChem CID 112500242) has the molecular formula C35H31ClN4O3 and a molecular weight of 591.11 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
PubChem CID112500242
Molecular FormulaC35H31ClN4O3
Molecular Weight591.11 g/mol
Exact Mass590.21
IUPAC Name5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C35H31ClN4O3/c1-22-18-24-6-4-5-7-25(24)21-39(22)34(42)30-13-8-26(36)19-32(30)33-20-31(23(2)38(33)3)35(43)40(28-14-16-37-17-15-28)27-9-11-29(41)12-10-27/h4-17,19-20,22,41H,18,21H2,1-3H3/t22-/m1/s1
InChIKeyIMOMYGYJCIBYOD-JOCHJYFZSA-N
XLogP7.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide (CID 112500242) is 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C.
What is the InChIKey of 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
The InChIKey is IMOMYGYJCIBYOD-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H31ClN4O3/c1-22-18-24-6-4-5-7-25(24)21-39(22)34(42)30-13-8-26(36)19-32(30)33-20-31(23(2)38(33)3)35(43)40(28-14-16-37-17-15-28)27-9-11-29(41)12-10-27/h4-17,19-20,22,41H,18,21H2,1-3H3/t22-/m1/s1.
What are the key properties of 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide has a molecular weight of 591.11 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide is sourced from PubChem (CID 112500242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).