2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C17H23ClN4O2 — CID 78858873

IUPAC2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(C(=O)c2cc(Cl)ccn2)CC1)N1CCCC1
InChIInChI=1S/C17H23ClN4O2/c18-14-4-5-19-15(12-14)17(24)22-9-3-6-20(10-11-22)13-16(23)21-7-1-2-8-21/h4-5,12H,1-3,6-11,13H2
InChIKeyJCUCMYAMJPDABS-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.51
Rot. Bonds3

About 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78858873) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78858873
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(C(=O)c2cc(Cl)ccn2)CC1)N1CCCC1
InChIInChI=1S/C17H23ClN4O2/c18-14-4-5-19-15(12-14)17(24)22-9-3-6-20(10-11-22)13-16(23)21-7-1-2-8-21/h4-5,12H,1-3,6-11,13H2
InChIKeyJCUCMYAMJPDABS-UHFFFAOYSA-N
XLogP1.51
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823041
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 103714855
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119041061
(4-chloro-2-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 55164875
(4-chloro-2-pyridinyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 43019993
2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870643
2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858900
(3R)-1-(4-chloropyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 81118172
(4-chloro-2-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706730
2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 87021241
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78858873) is 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCN(C(=O)c2cc(Cl)ccn2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JCUCMYAMJPDABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c18-14-4-5-19-15(12-14)17(24)22-9-3-6-20(10-11-22)13-16(23)21-7-1-2-8-21/h4-5,12H,1-3,6-11,13H2.
What are the key properties of 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 350.85 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78858873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).