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

C17H30N4O2 — CID 119844103

IUPAC2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(C(=O)C2CCCNC2)CC1)N1CCCC1
InChIInChI=1S/C17H30N4O2/c22-16(20-8-1-2-9-20)14-19-7-4-10-21(12-11-19)17(23)15-5-3-6-18-13-15/h15,18H,1-14H2
InChIKeyQDQOGLDXWRLXQS-UHFFFAOYSA-N
MW322.45 g/mol
LogP0.14
Rot. Bonds3

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

2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 119844103) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID119844103
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(C(=O)C2CCCNC2)CC1)N1CCCC1
InChIInChI=1S/C17H30N4O2/c22-16(20-8-1-2-9-20)14-19-7-4-10-21(12-11-19)17(23)15-5-3-6-18-13-15/h15,18H,1-14H2
InChIKeyQDQOGLDXWRLXQS-UHFFFAOYSA-N
XLogP0.14
TPSA55.89 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 ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(piperidine-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833931
1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 119876051
1-piperidin-1-yl-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837309
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
2-cyclopentyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119282220
4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493567
1-morpholin-4-yl-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119834289
N-cyclopropyl-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119835230
2-methoxy-1-[4-[(3R)-piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 81128709
2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119297856
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844122

Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 119844103) is 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCN(C(=O)C2CCCNC2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QDQOGLDXWRLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c22-16(20-8-1-2-9-20)14-19-7-4-10-21(12-11-19)17(23)15-5-3-6-18-13-15/h15,18H,1-14H2.
What are the key properties of 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 322.45 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119844103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).