(3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide

C24H34N4O4 — CID 97439335

IUPAC(3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)NCc4cccc(OC)c4)CC3)[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C24H34N4O4/c1-17(29)28-15-20-23(7-8-24(20,16-28)21(30)25-2)9-11-27(12-10-23)22(31)26-14-18-5-4-6-19(13-18)32-3/h4-6,13,20H,7-12,14-16H2,1-3H3,(H,25,30)(H,26,31)/t20-,24+/m0/s1
InChIKeySNJYTNUMTBZBJY-GBXCKJPGSA-N
MW442.56 g/mol
LogP1.99
Rot. Bonds4

About (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide

(3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide (PubChem CID 97439335) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide.

Molecular Properties

Compound Name(3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
PubChem CID97439335
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name(3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)NCc4cccc(OC)c4)CC3)[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C24H34N4O4/c1-17(29)28-15-20-23(7-8-24(20,16-28)21(30)25-2)9-11-27(12-10-23)22(31)26-14-18-5-4-6-19(13-18)32-3/h4-6,13,20H,7-12,14-16H2,1-3H3,(H,25,30)(H,26,31)/t20-,24+/m0/s1
InChIKeySNJYTNUMTBZBJY-GBXCKJPGSA-N
XLogP1.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155857871
(3aS,6aS)-2-acetyl-1'-(furan-2-carbonyl)-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97360301
(3aS,6aS)-2-acetyl-1-N'-methyl-3a-N-(2-methylpropyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439350
(3aS,6aS)-1'-(3-methoxybenzoyl)-2-methyl-N-(2-methylpropyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439408
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733
3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-(oxolan-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 53011193
(5S)-7-N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439026
1-acetyl-N-benzyl-4-[(4-methoxybenzoyl)-[(3-methoxyphenyl)methyl]amino]piperidine-4-carboxamide
CID 46356914

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
The IUPAC name of (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide (CID 97439335) is (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide.
What is the SMILES notation for (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
The canonical SMILES for (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide is CNC(=O)[C@@]12CCC3(CCN(C(=O)NCc4cccc(OC)c4)CC3)[C@@H]1CN(C(C)=O)C2.
What is the InChIKey of (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
The InChIKey is SNJYTNUMTBZBJY-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-17(29)28-15-20-23(7-8-24(20,16-28)21(30)25-2)9-11-27(12-10-23)22(31)26-14-18-5-4-6-19(13-18)32-3/h4-6,13,20H,7-12,14-16H2,1-3H3,(H,25,30)(H,26,31)/t20-,24+/m0/s1.
What are the key properties of (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
(3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide has a molecular weight of 442.56 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide is sourced from PubChem (CID 97439335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).