3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

C47H51N5O6S — CID 121453885

About 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 121453885) has the molecular formula C47H51N5O6S and a molecular weight of 814.02 g/mol. Its IUPAC name is 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 121453885
• Molecular Formula: C47H51N5O6S
• Molecular Weight: 814.02 g/mol
• Exact Mass: 813.36
• IUPAC Name: 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(S(=O)(=O)Cc2ccccc2)CC3)n2c1CCCC2)c1ccc(O)cc1
• InChI: InChI=1S/C47H51N5O6S/c1-48(38-14-16-40(53)17-15-38)46(54)43-28-45(51-19-8-7-13-44(43)51)41-26-35-18-20-50(59(56,57)32-33-9-3-2-4-10-33)29-37(35)27-42(41)47(55)52-30-36-12-6-5-11-34(36)25-39(52)31-49-21-23-58-24-22-49/h2-6,9-12,14-17,26-28,39,53H,7-8,13,18-25,29-32H2,1H3/t39-/m0/s1
• InChIKey: HQPZVBAMNAXYNU-KDXMTYKHSA-N
• XLogP: 6.26
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.02
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 121453885) is 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

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

The canonical SMILES for 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(S(=O)(=O)Cc2ccccc2)CC3)n2c1CCCC2)c1ccc(O)cc1.

What is the InChIKey of 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The InChIKey is HQPZVBAMNAXYNU-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H51N5O6S/c1-48(38-14-16-40(53)17-15-38)46(54)43-28-45(51-19-8-7-13-44(43)51)41-26-35-18-20-50(59(56,57)32-33-9-3-2-4-10-33)29-37(35)27-42(41)47(55)52-30-36-12-6-5-11-34(36)25-39(52)31-49-21-23-58-24-22-49/h2-6,9-12,14-17,26-28,39,53H,7-8,13,18-25,29-32H2,1H3/t39-/m0/s1.

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

3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 814.02 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 121453885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).