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

C39H33ClN4O3 — CID 168969387

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

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 168969387) has the molecular formula C39H33ClN4O3 and a molecular weight of 641.17 g/mol. Its IUPAC name is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 168969387
• Molecular Formula: C39H33ClN4O3
• Molecular Weight: 641.17 g/mol
• Exact Mass: 640.22
• IUPAC Name: 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: N#Cc1ccccc1CN(C(=O)c1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2)c1ccc(O)cc1
• InChI: InChI=1S/C39H33ClN4O3/c40-30-12-17-33(38(46)42-20-18-26-7-1-3-9-28(26)24-42)34(21-30)37-22-35(36-11-5-6-19-43(36)37)39(47)44(31-13-15-32(45)16-14-31)25-29-10-4-2-8-27(29)23-41/h1-4,7-10,12-17,21-22,45H,5-6,11,18-20,24-25H2
• InChIKey: IOGARWQVOMJXTG-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.17
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
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-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The IUPAC name of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 168969387) is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-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-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The canonical SMILES for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is N#Cc1ccccc1CN(C(=O)c1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2)c1ccc(O)cc1.

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

The InChIKey is IOGARWQVOMJXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClN4O3/c40-30-12-17-33(38(46)42-20-18-26-7-1-3-9-28(26)24-42)34(21-30)37-22-35(36-11-5-6-19-43(36)37)39(47)44(31-13-15-32(45)16-14-31)25-29-10-4-2-8-27(29)23-41/h1-4,7-10,12-17,21-22,45H,5-6,11,18-20,24-25H2.

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

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 641.17 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 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-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 168969387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).