N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

C38H43N3O7 — CID 23930521

About N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23930521) has the molecular formula C38H43N3O7 and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• PubChem CID: 23930521
• Molecular Formula: C38H43N3O7
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.31
• IUPAC Name: N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H](C(C)(C)O)[C@@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21
• InChI: InChI=1S/C38H43N3O7/c1-6-17-40-31-16-13-27(39-35(44)24-11-14-29(47-5)15-12-24)19-30(31)38(36(40)45)23(2)34(37(3,4)46)32(48-38)20-33(43)41-21-26-10-8-7-9-25(26)18-28(41)22-42/h6-16,19,23,28,32,34,42,46H,1,17-18,20-22H2,2-5H3,(H,39,44)/t23-,28-,32+,34-,38+/m0/s1
• InChIKey: MSERMSHXHKVDMD-NPUDIZNXSA-N
• XLogP: 4.43
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23930521) is N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H](C(C)(C)O)[C@@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21.

What is the InChIKey of N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The InChIKey is MSERMSHXHKVDMD-NPUDIZNXSA-N. The full InChI is InChI=1S/C38H43N3O7/c1-6-17-40-31-16-13-27(39-35(44)24-11-14-29(47-5)15-12-24)19-30(31)38(36(40)45)23(2)34(37(3,4)46)32(48-38)20-33(43)41-21-26-10-8-7-9-25(26)18-28(41)22-42/h6-16,19,23,28,32,34,42,46H,1,17-18,20-22H2,2-5H3,(H,39,44)/t23-,28-,32+,34-,38+/m0/s1.

What are the key properties of N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 653.78 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23930521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).