[4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone

C18H27N3O — CID 134714090

IUPAC[4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone
SMILESCC(C)=CCCN1CCCN(C(=O)c2cnccc2C)CC1
InChIInChI=1S/C18H27N3O/c1-15(2)6-4-9-20-10-5-11-21(13-12-20)18(22)17-14-19-8-7-16(17)3/h6-8,14H,4-5,9-13H2,1-3H3
InChIKeyCOOUTMBZKMIKOQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.89
Rot. Bonds4

About [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone

[4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone (PubChem CID 134714090) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone
PubChem CID134714090
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name[4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone
SMILESCC(C)=CCCN1CCCN(C(=O)c2cnccc2C)CC1
InChIInChI=1S/C18H27N3O/c1-15(2)6-4-9-20-10-5-11-21(13-12-20)18(22)17-14-19-8-7-16(17)3/h6-8,14H,4-5,9-13H2,1-3H3
InChIKeyCOOUTMBZKMIKOQ-UHFFFAOYSA-N
XLogP2.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.89
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

(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
(4-methyl-3-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119401446
(4-amino-3-pyridinyl)-(4-propylpiperazin-1-yl)methanone
CID 81236290
[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-methyl-3-pyridinyl)methanone
CID 128721004
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918701
(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone
CID 135106483
2-ethyl-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98897107
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone (CID 134714090) is [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone is CC(C)=CCCN1CCCN(C(=O)c2cnccc2C)CC1.
What is the InChIKey of [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone?
The InChIKey is COOUTMBZKMIKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(2)6-4-9-20-10-5-11-21(13-12-20)18(22)17-14-19-8-7-16(17)3/h6-8,14H,4-5,9-13H2,1-3H3.
What are the key properties of [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone?
[4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone has a molecular weight of 301.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 134714090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).