[5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone

C31H42N4O — CID 142638286

IUPAC[5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone
SMILESCC(C)C1CCC(N2CCC3(CC2)C2CN(C(=O)c4cccnc4)CC2CN3c2ccccc2)CC1
InChIInChI=1S/C31H42N4O/c1-23(2)24-10-12-27(13-11-24)33-17-14-31(15-18-33)29-22-34(30(36)25-7-6-16-32-19-25)20-26(29)21-35(31)28-8-4-3-5-9-28/h3-9,16,19,23-24,26-27,29H,10-15,17-18,20-22H2,1-2H3
InChIKeySCXWNYVOFLLCST-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.34
Rot. Bonds4

About [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone

[5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone (PubChem CID 142638286) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone
PubChem CID142638286
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name[5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone
SMILESCC(C)C1CCC(N2CCC3(CC2)C2CN(C(=O)c4cccnc4)CC2CN3c2ccccc2)CC1
InChIInChI=1S/C31H42N4O/c1-23(2)24-10-12-27(13-11-24)33-17-14-31(15-18-33)29-22-34(30(36)25-7-6-16-32-19-25)20-26(29)21-35(31)28-8-4-3-5-9-28/h3-9,16,19,23-24,26-27,29H,10-15,17-18,20-22H2,1-2H3
InChIKeySCXWNYVOFLLCST-UHFFFAOYSA-N
XLogP5.34
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

5-phenyl-2-(2-phenylmethoxyethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
CID 85298048
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
4-methoxy-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,8-diazaspiro[4.5]decane
CID 18002534
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108466
(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155869142
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
[4-(1-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 112537616
(1R,5S)-N-propan-2-yl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133133397
S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate
CID 86242952
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115269846

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone (CID 142638286) is [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone is CC(C)C1CCC(N2CCC3(CC2)C2CN(C(=O)c4cccnc4)CC2CN3c2ccccc2)CC1.
What is the InChIKey of [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone?
The InChIKey is SCXWNYVOFLLCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-23(2)24-10-12-27(13-11-24)33-17-14-31(15-18-33)29-22-34(30(36)25-7-6-16-32-19-25)20-26(29)21-35(31)28-8-4-3-5-9-28/h3-9,16,19,23-24,26-27,29H,10-15,17-18,20-22H2,1-2H3.
What are the key properties of [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone?
[5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone has a molecular weight of 486.70 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 142638286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).