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

C25H36N4O3 — CID 97439348

IUPAC(3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
SMILESCC(=O)N1C[C@H]2C3(CCN(C(=O)Nc4ccccc4)CC3)CC[C@@]2(C(=O)NCC(C)C)C1
InChIInChI=1S/C25H36N4O3/c1-18(2)15-26-22(31)25-10-9-24(21(25)16-29(17-25)19(3)30)11-13-28(14-12-24)23(32)27-20-7-5-4-6-8-20/h4-8,18,21H,9-17H2,1-3H3,(H,26,31)(H,27,32)/t21-,25+/m0/s1
InChIKeyDERVJEIBWXDLQY-SQJMNOBHSA-N
MW440.59 g/mol
LogP3.33
Rot. Bonds4

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

(3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide (PubChem CID 97439348) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide.

Molecular Properties

Compound Name(3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
PubChem CID97439348
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
SMILESCC(=O)N1C[C@H]2C3(CCN(C(=O)Nc4ccccc4)CC3)CC[C@@]2(C(=O)NCC(C)C)C1
InChIInChI=1S/C25H36N4O3/c1-18(2)15-26-22(31)25-10-9-24(21(25)16-29(17-25)19(3)30)11-13-28(14-12-24)23(32)27-20-7-5-4-6-8-20/h4-8,18,21H,9-17H2,1-3H3,(H,26,31)(H,27,32)/t21-,25+/m0/s1
InChIKeyDERVJEIBWXDLQY-SQJMNOBHSA-N
XLogP3.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124802345
(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
4-N-(2-methylpropyl)-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,4-dicarboxamide
CID 50845707
(3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155837751
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
4-methoxy-N-phenyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91917956
2-methyl-3-(4-methylphenyl)-N-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 143644114
(3R)-1-acetyl-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579132
(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 98634691
[2-(2-methylpropylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 8526930

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
The IUPAC name of (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide (CID 97439348) is (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[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-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
The canonical SMILES for (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide is CC(=O)N1C[C@H]2C3(CCN(C(=O)Nc4ccccc4)CC3)CC[C@@]2(C(=O)NCC(C)C)C1.
What is the InChIKey of (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
The InChIKey is DERVJEIBWXDLQY-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-18(2)15-26-22(31)25-10-9-24(21(25)16-29(17-25)19(3)30)11-13-28(14-12-24)23(32)27-20-7-5-4-6-8-20/h4-8,18,21H,9-17H2,1-3H3,(H,26,31)(H,27,32)/t21-,25+/m0/s1.
What are the key properties of (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide?
(3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide has a molecular weight of 440.59 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide is sourced from PubChem (CID 97439348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).