[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone

C25H42N4O2 — CID 153440540

IUPAC[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone
SMILESCC1NC(C)C2CC(C3CCC(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)CC3)CCC12
InChIInChI=1S/C25H42N4O2/c1-16-21-8-7-20(15-22(21)17(2)27-16)18-3-5-19(6-4-18)23(30)28-11-13-29(14-12-28)24(31)25(26)9-10-25/h16-22,27H,3-15,26H2,1-2H3
InChIKeyGZXMJEXVNUHLQS-UHFFFAOYSA-N
MW430.64 g/mol
LogP2.37
Rot. Bonds3

About [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone

[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone (PubChem CID 153440540) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone
PubChem CID153440540
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone
SMILESCC1NC(C)C2CC(C3CCC(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)CC3)CCC12
InChIInChI=1S/C25H42N4O2/c1-16-21-8-7-20(15-22(21)17(2)27-16)18-3-5-19(6-4-18)23(30)28-11-13-29(14-12-28)24(31)25(26)9-10-25/h16-22,27H,3-15,26H2,1-2H3
InChIKeyGZXMJEXVNUHLQS-UHFFFAOYSA-N
XLogP2.37
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone 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

[4-(4-aminooxane-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 115294224
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-cyclohexylmethanone
CID 119307245
[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl)cyclohexyl]methanone
CID 153420644
[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420589
[4-(2,5-dimethylcyclohexyl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420618
[4-[1-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl)cyclohexyl]ethenyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
CID 153420736
1-(1-aminocyclopropanecarbonyl)piperidine-4-carboxamide
CID 65466552
(4-amino-4-methylpiperidin-1-yl)-cyclopropylmethanone;hydrochloride
CID 130809222
N-methyl-N-[3-[4-[4-(1-methylcyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420812
N-[3-[4-[4-(1-methylcyclobutanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420716
[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420738
[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420654

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone?
The IUPAC name of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone (CID 153440540) is [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone.
What is the SMILES notation for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone?
The canonical SMILES for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone is CC1NC(C)C2CC(C3CCC(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)CC3)CCC12.
What is the InChIKey of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone?
The InChIKey is GZXMJEXVNUHLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-16-21-8-7-20(15-22(21)17(2)27-16)18-3-5-19(6-4-18)23(30)28-11-13-29(14-12-28)24(31)25(26)9-10-25/h16-22,27H,3-15,26H2,1-2H3.
What are the key properties of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone?
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone has a molecular weight of 430.64 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone is sourced from PubChem (CID 153440540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).