(1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one

C27H43N3O2 — CID 163440140

IUPAC(1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one
SMILESC[C@H]1C2(C)C(=O)N(C3CCN(C4CCN(C(=O)C5CCCC5)CC4)CC3)[C@@H]3CCCCC312
InChIInChI=1S/C27H43N3O2/c1-19-26(2)25(32)30(23-9-5-6-14-27(19,23)26)22-12-15-28(16-13-22)21-10-17-29(18-11-21)24(31)20-7-3-4-8-20/h19-23H,3-18H2,1-2H3/t19-,23+,26?,27?/m0/s1
InChIKeyAXVADOLUOLLZEO-PZNHHYKDSA-N
MW441.66 g/mol
LogP4.06
Rot. Bonds3

About (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one

(1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one (PubChem CID 163440140) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one.

Molecular Properties

Compound Name(1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one
PubChem CID163440140
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Name(1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one
SMILESC[C@H]1C2(C)C(=O)N(C3CCN(C4CCN(C(=O)C5CCCC5)CC4)CC3)[C@@H]3CCCCC312
InChIInChI=1S/C27H43N3O2/c1-19-26(2)25(32)30(23-9-5-6-14-27(19,23)26)22-12-15-28(16-13-22)21-10-17-29(18-11-21)24(31)20-7-3-4-8-20/h19-23H,3-18H2,1-2H3/t19-,23+,26?,27?/m0/s1
InChIKeyAXVADOLUOLLZEO-PZNHHYKDSA-N
XLogP4.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one with MolForge

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Related Compounds

(3aS,7aS)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24882938
3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 74344138
cyclobutyl-[4-(4-hydroxyazepan-1-yl)piperidin-1-yl]methanone
CID 131939794
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
1-[1-[1-(cyclobutanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1-cyclohexylurea
CID 70308947
3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620502
morpholin-4-yl-[1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]methanone
CID 25368630
1-(cyclohexanecarbonyl)-3-methylpiperidin-4-one
CID 114499917
azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 131891807
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
cyclopentyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617330

Frequently Asked Questions

What is the IUPAC name of (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one?
The IUPAC name of (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one (CID 163440140) is (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one.
What is the SMILES notation for (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one?
The canonical SMILES for (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one is C[C@H]1C2(C)C(=O)N(C3CCN(C4CCN(C(=O)C5CCCC5)CC4)CC3)[C@@H]3CCCCC312.
What is the InChIKey of (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one?
The InChIKey is AXVADOLUOLLZEO-PZNHHYKDSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-19-26(2)25(32)30(23-9-5-6-14-27(19,23)26)22-12-15-28(16-13-22)21-10-17-29(18-11-21)24(31)20-7-3-4-8-20/h19-23H,3-18H2,1-2H3/t19-,23+,26?,27?/m0/s1.
What are the key properties of (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one?
(1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one has a molecular weight of 441.66 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1,1a-dimethyl-1,3a,4,5,6,7-hexahydrocyclopropa[c]indol-2-one is sourced from PubChem (CID 163440140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).