4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one

C22H33N3O — CID 118757422

IUPAC4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one
SMILESCC1=C(CCN2CCC(=O)N(Cc3cccnc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C22H33N3O/c1-18-6-4-10-22(2,3)20(18)8-12-24-13-9-21(26)25(15-14-24)17-19-7-5-11-23-16-19/h5,7,11,16H,4,6,8-10,12-15,17H2,1-3H3
InChIKeyODCDIQPVEJFAOW-UHFFFAOYSA-N
MW355.53 g/mol
LogP4.03
Rot. Bonds5

About 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one

4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one (PubChem CID 118757422) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one
PubChem CID118757422
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one
SMILESCC1=C(CCN2CCC(=O)N(Cc3cccnc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C22H33N3O/c1-18-6-4-10-22(2,3)20(18)8-12-24-13-9-21(26)25(15-14-24)17-19-7-5-11-23-16-19/h5,7,11,16H,4,6,8-10,12-15,17H2,1-3H3
InChIKeyODCDIQPVEJFAOW-UHFFFAOYSA-N
XLogP4.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 1375631
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969
1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733228
1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24732998
1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 23855023
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
8-[(5-propylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70780907
1-propyl-4-(2-pyridin-3-ylethyl)piperazine
CID 171561190
9-[(2-methylpyrazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98895621
8-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 91578541
9-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118743992

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one (CID 118757422) is 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one is CC1=C(CCN2CCC(=O)N(Cc3cccnc3)CC2)C(C)(C)CCC1.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one?
The InChIKey is ODCDIQPVEJFAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-18-6-4-10-22(2,3)20(18)8-12-24-13-9-21(26)25(15-14-24)17-19-7-5-11-23-16-19/h5,7,11,16H,4,6,8-10,12-15,17H2,1-3H3.
What are the key properties of 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one?
4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one has a molecular weight of 355.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 118757422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).