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

C40H32ClN5O3 — CID 121409697

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

3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide (PubChem CID 121409697) has the molecular formula C40H32ClN5O3 and a molecular weight of 666.18 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide
• PubChem CID: 121409697
• Molecular Formula: C40H32ClN5O3
• Molecular Weight: 666.18 g/mol
• Exact Mass: 665.22
• IUPAC Name: 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide
• SMILES: C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)c2ccccn12
• InChI: InChI=1S/C40H32ClN5O3/c1-25-19-26-7-3-4-8-28(26)24-45(25)39(48)33-15-10-29(41)21-34(33)37-22-35(36-9-5-6-17-44(36)37)40(49)46(30-11-13-32(47)14-12-30)31-20-27-16-18-43(2)38(27)42-23-31/h3-18,20-23,25,47H,19,24H2,1-2H3/t25-/m1/s1
• InChIKey: JSSJLNONOAIPMO-RUZDIDTESA-N
• XLogP: 8.42
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.18
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide?

The IUPAC name of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide (CID 121409697) is 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide.

What is the SMILES notation for 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide?

The canonical SMILES for 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide is C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)c2ccccn12.

What is the InChIKey of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide?

The InChIKey is JSSJLNONOAIPMO-RUZDIDTESA-N. The full InChI is InChI=1S/C40H32ClN5O3/c1-25-19-26-7-3-4-8-28(26)24-45(25)39(48)33-15-10-29(41)21-34(33)37-22-35(36-9-5-6-17-44(36)37)40(49)46(30-11-13-32(47)14-12-30)31-20-27-16-18-43(2)38(27)42-23-31/h3-18,20-23,25,47H,19,24H2,1-2H3/t25-/m1/s1.

What are the key properties of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide?

3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide has a molecular weight of 666.18 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide is sourced from PubChem (CID 121409697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).