2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C17H30N4O2 — CID 119844119

IUPAC2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNC1CCC(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C17H30N4O2/c18-15-5-4-14(12-15)17(23)21-9-3-6-19(10-11-21)13-16(22)20-7-1-2-8-20/h14-15H,1-13,18H2
InChIKeyDWHHYEREKXRLMX-UHFFFAOYSA-N
MW322.45 g/mol
LogP0.27
Rot. Bonds3

About 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 119844119) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID119844119
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNC1CCC(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C17H30N4O2/c18-15-5-4-14(12-15)17(23)21-9-3-6-19(10-11-21)13-16(22)20-7-1-2-8-20/h14-15H,1-13,18H2
InChIKeyDWHHYEREKXRLMX-UHFFFAOYSA-N
XLogP0.27
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 119876001
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844122
2-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 119834234
(3-aminocyclopentyl)-(azetidin-1-yl)methanone
CID 130546940
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843
(3-aminocyclopentyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844283
(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 66008772
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 119715746
(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 119859687
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
(3-aminocyclopentyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 119831557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 119844119) is 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is NC1CCC(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)C1.
What is the InChIKey of 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DWHHYEREKXRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c18-15-5-4-14(12-15)17(23)21-9-3-6-19(10-11-21)13-16(22)20-7-1-2-8-20/h14-15H,1-13,18H2.
What are the key properties of 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 322.45 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119844119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).