(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone

C20H32N4O2 — CID 56756423

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCCCO)nc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C20H32N4O2/c25-15-4-10-21-19-9-8-17(16-22-19)20(26)24-12-5-11-23(13-14-24)18-6-2-1-3-7-18/h8-9,16,18,25H,1-7,10-15H2,(H,21,22)
InChIKeyVWDSSIAATJUJML-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.36
Rot. Bonds6

About (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone

(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone (PubChem CID 56756423) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone
PubChem CID56756423
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCCCO)nc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C20H32N4O2/c25-15-4-10-21-19-9-8-17(16-22-19)20(26)24-12-5-11-23(13-14-24)18-6-2-1-3-7-18/h8-9,16,18,25H,1-7,10-15H2,(H,21,22)
InChIKeyVWDSSIAATJUJML-UHFFFAOYSA-N
XLogP2.36
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone with MolForge

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Related Compounds

(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 29024042
(4-cyclopropylpiperazin-1-yl)-[6-(propylamino)-3-pyridinyl]methanone
CID 62177305
azepan-1-yl-[6-(propylamino)-3-pyridinyl]methanone
CID 62172577
[6-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911
[6-(3-hydroxypropylamino)-3-pyridinyl]-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 95201446
N-[2-[[5-(4-morpholin-4-ylpiperidine-1-carbonyl)-2-pyridinyl]amino]ethyl]acetamide
CID 56742452
(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone
CID 119073848
[3-(2-hydroxyethyl)piperidin-1-yl]-[6-(propylamino)-3-pyridinyl]methanone
CID 107228678
1-[(3R)-1-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95208350
[6-[(1-ethylpiperidin-2-yl)methylamino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 131923003
(4-cyclohexylpiperazin-1-yl)-(6-pyridin-3-yl-3-pyridinyl)methanone
CID 53149742

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone (CID 56756423) is (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone is O=C(c1ccc(NCCCO)nc1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone?
The InChIKey is VWDSSIAATJUJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c25-15-4-10-21-19-9-8-17(16-22-19)20(26)24-12-5-11-23(13-14-24)18-6-2-1-3-7-18/h8-9,16,18,25H,1-7,10-15H2,(H,21,22).
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone has a molecular weight of 360.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 56756423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).