3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C47H44ClN3O4 — CID 168969662

About 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 168969662) has the molecular formula C47H44ClN3O4 and a molecular weight of 750.34 g/mol. Its IUPAC name is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 168969662
• Molecular Formula: C47H44ClN3O4
• Molecular Weight: 750.34 g/mol
• Exact Mass: 749.30
• IUPAC Name: 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: COc1cccc(CN(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3CCc4ccccc4C3)n3c2CCCC3)c2ccc(OCc3ccccc3)cc2)c1C
• InChI: InChI=1S/C47H44ClN3O4/c1-32-35(15-10-17-45(32)54-2)30-51(38-19-21-39(22-20-38)55-31-33-11-4-3-5-12-33)47(53)42-28-44(50-25-9-8-16-43(42)50)41-27-37(48)18-23-40(41)46(52)49-26-24-34-13-6-7-14-36(34)29-49/h3-7,10-15,17-23,27-28H,8-9,16,24-26,29-31H2,1-2H3
• InChIKey: HKDVJXVRHNMNKT-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.34
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The IUPAC name of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 168969662) is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

What is the SMILES notation for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The canonical SMILES for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3CCc4ccccc4C3)n3c2CCCC3)c2ccc(OCc3ccccc3)cc2)c1C.

What is the InChIKey of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The InChIKey is HKDVJXVRHNMNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44ClN3O4/c1-32-35(15-10-17-45(32)54-2)30-51(38-19-21-39(22-20-38)55-31-33-11-4-3-5-12-33)47(53)42-28-44(50-25-9-8-16-43(42)50)41-27-37(48)18-23-40(41)46(52)49-26-24-34-13-6-7-14-36(34)29-49/h3-7,10-15,17-23,27-28H,8-9,16,24-26,29-31H2,1-2H3.

What are the key properties of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 750.34 g/mol, XLogP of 10.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 168969662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).