azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

C14H25N3O — CID 79151943

IUPACazepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)N1CCCCCC1
InChIInChI=1S/C14H25N3O/c1-11-8-12-9-15-10-13(12)17(11)14(18)16-6-4-2-3-5-7-16/h11-13,15H,2-10H2,1H3
InChIKeyQBWHHGMRCUVWKJ-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.66
Rot. Bonds

About azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 79151943) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID79151943
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Nameazepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)N1CCCCCC1
InChIInChI=1S/C14H25N3O/c1-11-8-12-9-15-10-13(12)17(11)14(18)16-6-4-2-3-5-7-16/h11-13,15H,2-10H2,1H3
InChIKeyQBWHHGMRCUVWKJ-UHFFFAOYSA-N
XLogP1.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 79151943) is azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is CC1CC2CNCC2N1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is QBWHHGMRCUVWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11-8-12-9-15-10-13(12)17(11)14(18)16-6-4-2-3-5-7-16/h11-13,15H,2-10H2,1H3.
What are the key properties of azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 251.37 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 79151943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).