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

C30H30N2O4 — CID 23817969

IUPAC(3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H30N2O4/c1-20-15-25(17-28(34)31-18-22-10-6-5-9-21(22)16-24(31)19-33)36-30(20)26-13-7-8-14-27(26)32(29(30)35)23-11-3-2-4-12-23/h2-14,20,24-25,33H,15-19H2,1H3/t20-,24+,25-,30+/m1/s1
InChIKeyOVPFBRFVJVTSEP-BPBZHHCDSA-N
MW482.58 g/mol
LogP4.32
Rot. Bonds4

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

(3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23817969) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23817969
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H30N2O4/c1-20-15-25(17-28(34)31-18-22-10-6-5-9-21(22)16-24(31)19-33)36-30(20)26-13-7-8-14-27(26)32(29(30)35)23-11-3-2-4-12-23/h2-14,20,24-25,33H,15-19H2,1H3/t20-,24+,25-,30+/m1/s1
InChIKeyOVPFBRFVJVTSEP-BPBZHHCDSA-N
XLogP4.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23817969) is (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is C[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(c1ccccc1)c1ccccc12.
What is the InChIKey of (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is OVPFBRFVJVTSEP-BPBZHHCDSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-20-15-25(17-28(34)31-18-22-10-6-5-9-21(22)16-24(31)19-33)36-30(20)26-13-7-8-14-27(26)32(29(30)35)23-11-3-2-4-12-23/h2-14,20,24-25,33H,15-19H2,1H3/t20-,24+,25-,30+/m1/s1.
What are the key properties of (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 482.58 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23817969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).