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

C38H34ClN5O3 — CID 112500277

IUPAC5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C38H34ClN5O3/c1-23-17-25-7-5-6-8-27(25)22-43(23)37(46)32-14-9-28(39)19-34(32)35-20-33(24(2)42(35)4)38(47)44(29-10-12-31(45)13-11-29)30-18-26-15-16-41(3)36(26)40-21-30/h5-16,18-21,23,45H,17,22H2,1-4H3/t23-/m1/s1
InChIKeyXBIDHXWXHFJXNS-HSZRJFAPSA-N
MW644.18 g/mol
LogP7.81
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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (PubChem CID 112500277) has the molecular formula C38H34ClN5O3 and a molecular weight of 644.18 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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
PubChem CID112500277
Molecular FormulaC38H34ClN5O3
Molecular Weight644.18 g/mol
Exact Mass643.24
IUPAC Name5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C38H34ClN5O3/c1-23-17-25-7-5-6-8-27(25)22-43(23)37(46)32-14-9-28(39)19-34(32)35-20-33(24(2)42(35)4)38(47)44(29-10-12-31(45)13-11-29)30-18-26-15-16-41(3)36(26)40-21-30/h5-16,18-21,23,45H,17,22H2,1-4H3/t23-/m1/s1
InChIKeyXBIDHXWXHFJXNS-HSZRJFAPSA-N
XLogP7.81
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.18
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide with MolForge

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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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (CID 112500277) is 5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The InChIKey is XBIDHXWXHFJXNS-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H34ClN5O3/c1-23-17-25-7-5-6-8-27(25)22-43(23)37(46)32-14-9-28(39)19-34(32)35-20-33(24(2)42(35)4)38(47)44(29-10-12-31(45)13-11-29)30-18-26-15-16-41(3)36(26)40-21-30/h5-16,18-21,23,45H,17,22H2,1-4H3/t23-/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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
5-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide has a molecular weight of 644.18 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).