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

C27H30N2O4 — CID 23789082

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

(3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23789082) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23789082
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: (3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-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[C@@H]2C)c2ccccc21
• InChI: InChI=1S/C27H30N2O4/c1-3-12-28-24-11-7-6-10-23(24)27(26(28)32)18(2)13-22(33-27)15-25(31)29-16-20-9-5-4-8-19(20)14-21(29)17-30/h3-11,18,21-22,30H,1,12-17H2,2H3/t18-,21-,22-,27+/m0/s1
• InChIKey: HNDZWPFXITZRNF-REUCASDTSA-N
• XLogP: 3.18
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23789082) is (3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-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[C@@H]2C)c2ccccc21.

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

The InChIKey is HNDZWPFXITZRNF-REUCASDTSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-12-28-24-11-7-6-10-23(24)27(26(28)32)18(2)13-22(33-27)15-25(31)29-16-20-9-5-4-8-19(20)14-21(29)17-30/h3-11,18,21-22,30H,1,12-17H2,2H3/t18-,21-,22-,27+/m0/s1.

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

(3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 446.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23789082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).