(3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

C38H32N2O3 — CID 23947522

IUPAC(3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(Cc3ccccc3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1
InChIInChI=1S/C38H32N2O3/c41-26-29-19-21-30(22-20-29)35-38(33-17-9-8-16-32(33)36(42)40(35)25-28-13-5-2-6-14-28)23-31-15-7-10-18-34(31)39(37(38)43)24-27-11-3-1-4-12-27/h1-22,35,41H,23-26H2/t35-,38-/m0/s1
InChIKeyMBUVCVZXXQCQDA-LFGICVIVSA-N
MW564.69 g/mol
LogP6.60
Rot. Bonds6

About (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

(3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23947522) has the molecular formula C38H32N2O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

Compound Name(3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23947522
Molecular FormulaC38H32N2O3
Molecular Weight564.69 g/mol
Exact Mass564.24
IUPAC Name(3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(Cc3ccccc3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1
InChIInChI=1S/C38H32N2O3/c41-26-29-19-21-30(22-20-29)35-38(33-17-9-8-16-32(33)36(42)40(35)25-28-13-5-2-6-14-28)23-31-15-7-10-18-34(31)39(37(38)43)24-27-11-3-1-4-12-27/h1-22,35,41H,23-26H2/t35-,38-/m0/s1
InChIKeyMBUVCVZXXQCQDA-LFGICVIVSA-N
XLogP6.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
CID 23975585
(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
CID 23806755
(3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
CID 23777612
(2'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121
(3S)-N,1-dibenzyl-3-methyl-2-oxo-4H-quinoline-3-carboxamide
CID 101469872
(3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
CID 23806754
(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
CID 23863796
(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one
CID 160964230
1-benzyl-3,3,4-trimethyl-4,5-dihydro-1-benzazepin-2-one
CID 102400070
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione
CID 138982714
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The IUPAC name of (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23947522) is (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.
What is the SMILES notation for (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The canonical SMILES for (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is O=C1c2ccccc2[C@@]2(Cc3ccccc3N(Cc3ccccc3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is MBUVCVZXXQCQDA-LFGICVIVSA-N. The full InChI is InChI=1S/C38H32N2O3/c41-26-29-19-21-30(22-20-29)35-38(33-17-9-8-16-32(33)36(42)40(35)25-28-13-5-2-6-14-28)23-31-15-7-10-18-34(31)39(37(38)43)24-27-11-3-1-4-12-27/h1-22,35,41H,23-26H2/t35-,38-/m0/s1.
What are the key properties of (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 564.69 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1',2-dibenzyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23947522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).