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

C43H42ClFN4O4 — CID 121409736

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

3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 121409736) has the molecular formula C43H42ClFN4O4 and a molecular weight of 733.28 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 121409736
• Molecular Formula: C43H42ClFN4O4
• Molecular Weight: 733.28 g/mol
• Exact Mass: 732.29
• IUPAC Name: 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: O=C(c1cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCN2CCOCC2)n2c1CCCC2)N(c1ccc(O)cc1)c1cccc(F)c1
• InChI: InChI=1S/C43H42ClFN4O4/c44-31-11-16-37(42(51)48-28-30-7-2-1-6-29(30)24-34(48)17-19-46-20-22-53-23-21-46)38(25-31)41-27-39(40-10-3-4-18-47(40)41)43(52)49(33-12-14-36(50)15-13-33)35-9-5-8-32(45)26-35/h1-2,5-9,11-16,25-27,34,50H,3-4,10,17-24,28H2/t34-/m1/s1
• InChIKey: AMOMCUOPKSHPRU-UUWRZZSWSA-N
• XLogP: 8.26
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.28
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The IUPAC name of 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 121409736) is 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

What is the SMILES notation for 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The canonical SMILES for 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is O=C(c1cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCN2CCOCC2)n2c1CCCC2)N(c1ccc(O)cc1)c1cccc(F)c1.

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

The InChIKey is AMOMCUOPKSHPRU-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H42ClFN4O4/c44-31-11-16-37(42(51)48-28-30-7-2-1-6-29(30)24-34(48)17-19-46-20-22-53-23-21-46)38(25-31)41-27-39(40-10-3-4-18-47(40)41)43(52)49(33-12-14-36(50)15-13-33)35-9-5-8-32(45)26-35/h1-2,5-9,11-16,25-27,34,50H,3-4,10,17-24,28H2/t34-/m1/s1.

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

3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 733.28 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 121409736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).