(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C19H25N3O2 — CID 108924523

IUPAC(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/C1CCCC1)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C19H25N3O2/c23-18(9-8-16-5-1-2-6-16)21-11-4-12-22(14-13-21)19(24)17-7-3-10-20-15-17/h3,7-10,15-16H,1-2,4-6,11-14H2/b9-8+
InChIKeyXDAUUWSPYLBHOX-CMDGGOBGSA-N
MW327.43 g/mol
LogP2.50
Rot. Bonds3

About (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 108924523) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID108924523
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/C1CCCC1)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C19H25N3O2/c23-18(9-8-16-5-1-2-6-16)21-11-4-12-22(14-13-21)19(24)17-7-3-10-20-15-17/h3,7-10,15-16H,1-2,4-6,11-14H2/b9-8+
InChIKeyXDAUUWSPYLBHOX-CMDGGOBGSA-N
XLogP2.50
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924503
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
3-cyclopropyl-1-pyridin-3-ylprop-2-en-1-one
CID 123858410
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 108924523) is (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/C1CCCC1)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is XDAUUWSPYLBHOX-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-18(9-8-16-5-1-2-6-16)21-11-4-12-22(14-13-21)19(24)17-7-3-10-20-15-17/h3,7-10,15-16H,1-2,4-6,11-14H2/b9-8+.
What are the key properties of (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108924523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).