azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C16H29N3O — CID 131891807

IUPACazepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1CCCNCC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H29N3O/c20-16(14-4-3-8-17-9-5-14)19-12-6-15(7-13-19)18-10-1-2-11-18/h14-15,17H,1-13H2
InChIKeyXZBSDEKQDZSETJ-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.46
Rot. Bonds2

About azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 131891807) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Nameazepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID131891807
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Nameazepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1CCCNCC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H29N3O/c20-16(14-4-3-8-17-9-5-14)19-12-6-15(7-13-19)18-10-1-2-11-18/h14-15,17H,1-13H2
InChIKeyXZBSDEKQDZSETJ-UHFFFAOYSA-N
XLogP1.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 81129587
pyrrolidin-3-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63167029
cyclobutyl-(4-piperidin-3-ylpiperazin-1-yl)methanone
CID 115270016
(4-cyclopentyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119871577
2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]acetic acid
CID 139720169
(4-cyclobutylpiperazin-1-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 57463734
cyclobutyl-[4-(4-hydroxyazepan-1-yl)piperidin-1-yl]methanone
CID 131939794
(3-piperidin-1-ylpyrrolidin-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119877849
(4-piperidin-1-ylpiperidin-1-yl)-(4-sulfanylcyclohexyl)methanone
CID 170397887
(4-aminocyclohexyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60953970
azepan-4-yl-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 122569705
(4-cyclopentyloxypiperidin-1-yl)-piperidin-4-ylmethanone
CID 119312944

Frequently Asked Questions

What is the IUPAC name of azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 131891807) is azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(C1CCCNCC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is XZBSDEKQDZSETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c20-16(14-4-3-8-17-9-5-14)19-12-6-15(7-13-19)18-10-1-2-11-18/h14-15,17H,1-13H2.
What are the key properties of azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 279.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 131891807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).