3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride

C16H27ClN2O — CID 15919

IUPAC3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride
SMILESCC1=CC(C)C(=O)N(CC(C)[NH+]2CCCC2)C(C)=C1.[Cl-]
InChIInChI=1S/C16H26N2O.ClH/c1-12-9-13(2)16(19)18(14(3)10-12)11-15(4)17-7-5-6-8-17;/h9-10,13,15H,5-8,11H2,1-4H3;1H
InChIKeyZUISNHWTLHLLDR-UHFFFAOYSA-N
MW298.86 g/mol
LogP-1.61
Rot. Bonds3

About 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride

3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride (PubChem CID 15919) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride.

Molecular Properties

Compound Name3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride
PubChem CID15919
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride
SMILESCC1=CC(C)C(=O)N(CC(C)[NH+]2CCCC2)C(C)=C1.[Cl-]
InChIInChI=1S/C16H26N2O.ClH/c1-12-9-13(2)16(19)18(14(3)10-12)11-15(4)17-7-5-6-8-17;/h9-10,13,15H,5-8,11H2,1-4H3;1H
InChIKeyZUISNHWTLHLLDR-UHFFFAOYSA-N
XLogP-1.61
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,5,7-Trimethyl-1-(2-(1-pyrrolidinyl)propyl)-1,3-dihydro-2H-azepin-2-one
CID 15920
2H-Azepin-2-one, 1,3-dihydro-1-(2-(1-pyrrolidinyl)ethyl)-3,5,7-trimethyl-, hydrochloride
CID 15490
2H-Azepin-2-one, 1,3-dihydro-1-(3-dimethylaminopropyl)-3,5,7-trimethyl-, hydrochloride
CID 15492
2H-Azepin-2-one, 1,3-dihydro-1-(2-(hexahydro-1H-azepin-1-yl)ethyl)-3,5,7-trimethyl-, hydrochloride
CID 15494
2H-Azepin-2-one, 1,3-dihydro-1-(2-diethylaminoethyl)-3,5,7-trimethyl-, hydrochloride
CID 15915
Pyrrolidinium, 1-(2-(1,3-dihydro-2-oxo-3,5,7-trimethyl-2H-azepin-1-yl)ethyl)-1-methyl-, iodide
CID 121152
3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one
CID 15491
N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide
CID 143895451
3,5,7-trimethyl-1-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-3H-azepin-2-one
CID 121153
(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide
CID 89096767
N-[1-(2-cyclohepta-1,3,6-trien-1-ylethyl)pyrrolidin-3-yl]acetamide
CID 132198064
2-[[(2Z,4E)-hepta-2,4-dien-4-yl]-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]prop-2-enyl]amino]-1-pyrrolidin-1-ylethanone
CID 143616965

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride?
The IUPAC name of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride (CID 15919) is 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride.
What is the SMILES notation for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride?
The canonical SMILES for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride is CC1=CC(C)C(=O)N(CC(C)[NH+]2CCCC2)C(C)=C1.[Cl-].
What is the InChIKey of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride?
The InChIKey is ZUISNHWTLHLLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O.ClH/c1-12-9-13(2)16(19)18(14(3)10-12)11-15(4)17-7-5-6-8-17;/h9-10,13,15H,5-8,11H2,1-4H3;1H.
What are the key properties of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride?
3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride has a molecular weight of 298.86 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylpropyl)-3H-azepin-2-one chloride is sourced from PubChem (CID 15919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).