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

C44H42ClF3N4O4S — CID 71696551

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

3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71696551) has the molecular formula C44H42ClF3N4O4S and a molecular weight of 815.36 g/mol. Its IUPAC name is 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 71696551
• Molecular Formula: C44H42ClF3N4O4S
• Molecular Weight: 815.36 g/mol
• Exact Mass: 814.26
• IUPAC Name: 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: CSc1ccc(N(C(=O)c2cc(-c3ccccc3C(=O)N3Cc4cccc(Cl)c4C[C@H]3CN3CCOCC3)n3c2CCCC3)c2ccc(O)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C44H42ClF3N4O4S/c1-57-41-17-14-30(24-37(41)44(46,47)48)52(29-12-15-32(53)16-13-29)43(55)36-25-40(50-18-5-4-11-39(36)50)33-8-2-3-9-34(33)42(54)51-26-28-7-6-10-38(45)35(28)23-31(51)27-49-19-21-56-22-20-49/h2-3,6-10,12-17,24-25,31,53H,4-5,11,18-23,26-27H2,1H3/t31-/m0/s1
• InChIKey: ARBFCKFEZGMJLA-HKBQPEDESA-N
• XLogP: 9.47
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.36
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71696551) is 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

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

The canonical SMILES for 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CSc1ccc(N(C(=O)c2cc(-c3ccccc3C(=O)N3Cc4cccc(Cl)c4C[C@H]3CN3CCOCC3)n3c2CCCC3)c2ccc(O)cc2)cc1C(F)(F)F.

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

The InChIKey is ARBFCKFEZGMJLA-HKBQPEDESA-N. The full InChI is InChI=1S/C44H42ClF3N4O4S/c1-57-41-17-14-30(24-37(41)44(46,47)48)52(29-12-15-32(53)16-13-29)43(55)36-25-40(50-18-5-4-11-39(36)50)33-8-2-3-9-34(33)42(54)51-26-28-7-6-10-38(45)35(28)23-31(51)27-49-19-21-56-22-20-49/h2-3,6-10,12-17,24-25,31,53H,4-5,11,18-23,26-27H2,1H3/t31-/m0/s1.

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

3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 815.36 g/mol, XLogP of 9.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71696551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).