(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide

C25H31N3O4 — CID 95797071

IUPAC(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(OC)c(CN2C[C@H](C(=O)N(C)C)[C@]3(CCc4ccccc4C(=O)N3)C2)c1
InChIInChI=1S/C25H31N3O4/c1-27(2)24(30)21-15-28(14-18-13-19(31-3)9-10-22(18)32-4)16-25(21)12-11-17-7-5-6-8-20(17)23(29)26-25/h5-10,13,21H,11-12,14-16H2,1-4H3,(H,26,29)/t21-,25+/m1/s1
InChIKeyFQJCJHRQIUFSAC-BWKNWUBXSA-N
MW437.54 g/mol
LogP2.34
Rot. Bonds5

About (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide

(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 95797071) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID95797071
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(OC)c(CN2C[C@H](C(=O)N(C)C)[C@]3(CCc4ccccc4C(=O)N3)C2)c1
InChIInChI=1S/C25H31N3O4/c1-27(2)24(30)21-15-28(14-18-13-19(31-3)9-10-22(18)32-4)16-25(21)12-11-17-7-5-6-8-20(17)23(29)26-25/h5-10,13,21H,11-12,14-16H2,1-4H3,(H,26,29)/t21-,25+/m1/s1
InChIKeyFQJCJHRQIUFSAC-BWKNWUBXSA-N
XLogP2.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide (CID 95797071) is (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide is COc1ccc(OC)c(CN2C[C@H](C(=O)N(C)C)[C@]3(CCc4ccccc4C(=O)N3)C2)c1.
What is the InChIKey of (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is FQJCJHRQIUFSAC-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-27(2)24(30)21-15-28(14-18-13-19(31-3)9-10-22(18)32-4)16-25(21)12-11-17-7-5-6-8-20(17)23(29)26-25/h5-10,13,21H,11-12,14-16H2,1-4H3,(H,26,29)/t21-,25+/m1/s1.
What are the key properties of (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 95797071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).