1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C18H33N3O — CID 23554404

IUPAC1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCN1CCC(CN2C(=O)C(NC)CCC3CCCC32)CC1
InChIInChI=1S/C18H33N3O/c1-3-20-11-9-14(10-12-20)13-21-17-6-4-5-15(17)7-8-16(19-2)18(21)22/h14-17,19H,3-13H2,1-2H3
InChIKeyPAHOHPVGPYVWFW-UHFFFAOYSA-N
MW307.48 g/mol
LogP2.10
Rot. Bonds4

About 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554404) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554404
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCN1CCC(CN2C(=O)C(NC)CCC3CCCC32)CC1
InChIInChI=1S/C18H33N3O/c1-3-20-11-9-14(10-12-20)13-21-17-6-4-5-15(17)7-8-16(19-2)18(21)22/h14-17,19H,3-13H2,1-2H3
InChIKeyPAHOHPVGPYVWFW-UHFFFAOYSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554404) is 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CCN1CCC(CN2C(=O)C(NC)CCC3CCCC32)CC1.
What is the InChIKey of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is PAHOHPVGPYVWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-3-20-11-9-14(10-12-20)13-21-17-6-4-5-15(17)7-8-16(19-2)18(21)22/h14-17,19H,3-13H2,1-2H3.
What are the key properties of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 307.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).