2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

C17H27N3O — CID 71991442

IUPAC2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC1c1ccc[nH]1)N1CCCCCC1
InChIInChI=1S/C17H27N3O/c1-14(19-11-4-2-3-5-12-19)17(21)20-13-7-9-16(20)15-8-6-10-18-15/h6,8,10,14,16,18H,2-5,7,9,11-13H2,1H3
InChIKeyWLDDUYHALVCARR-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.94
Rot. Bonds3

About 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 71991442) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID71991442
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC1c1ccc[nH]1)N1CCCCCC1
InChIInChI=1S/C17H27N3O/c1-14(19-11-4-2-3-5-12-19)17(21)20-13-7-9-16(20)15-8-6-10-18-15/h6,8,10,14,16,18H,2-5,7,9,11-13H2,1H3
InChIKeyWLDDUYHALVCARR-UHFFFAOYSA-N
XLogP2.94
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 71991442) is 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is CC(C(=O)N1CCCC1c1ccc[nH]1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WLDDUYHALVCARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(19-11-4-2-3-5-12-19)17(21)20-13-7-9-16(20)15-8-6-10-18-15/h6,8,10,14,16,18H,2-5,7,9,11-13H2,1H3.
What are the key properties of 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71991442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).