(3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C45H47N3O7 — CID 23930512

About (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23930512) has the molecular formula C45H47N3O7 and a molecular weight of 741.88 g/mol. Its IUPAC name is (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23930512
• Molecular Formula: C45H47N3O7
• Molecular Weight: 741.88 g/mol
• Exact Mass: 741.34
• IUPAC Name: (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H](C(C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21
• InChI: InChI=1S/C45H47N3O7/c1-6-21-46-36-20-17-32(48-37-13-9-10-14-38(37)54-27-41(48)51)23-35(36)45(43(46)52)28(2)42(44(3,4)31-15-18-34(53-5)19-16-31)39(55-45)24-40(50)47-25-30-12-8-7-11-29(30)22-33(47)26-49/h6-20,23,28,33,39,42,49H,1,21-22,24-27H2,2-5H3/t28-,33-,39+,42-,45+/m0/s1
• InChIKey: GNDICUREUACCHY-KPLAWSGPSA-N
• XLogP: 6.45
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
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 (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23930512) is (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H](C(C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21.

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

The InChIKey is GNDICUREUACCHY-KPLAWSGPSA-N. The full InChI is InChI=1S/C45H47N3O7/c1-6-21-46-36-20-17-32(48-37-13-9-10-14-38(37)54-27-41(48)51)23-35(36)45(43(46)52)28(2)42(44(3,4)31-15-18-34(53-5)19-16-31)39(55-45)24-40(50)47-25-30-12-8-7-11-29(30)22-33(47)26-49/h6-20,23,28,33,39,42,49H,1,21-22,24-27H2,2-5H3/t28-,33-,39+,42-,45+/m0/s1.

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

(3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 741.88 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23930512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).