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

C23H31N5O — CID 29024042

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2cccnc2)nc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C23H31N5O/c29-23(28-13-5-12-27(14-15-28)21-7-2-1-3-8-21)20-9-10-22(26-18-20)25-17-19-6-4-11-24-16-19/h4,6,9-11,16,18,21H,1-3,5,7-8,12-15,17H2,(H,25,26)
InChIKeyMOLTUHXIGXNMRK-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.57
Rot. Bonds5

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

(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone (PubChem CID 29024042) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
PubChem CID29024042
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2cccnc2)nc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C23H31N5O/c29-23(28-13-5-12-27(14-15-28)21-7-2-1-3-8-21)20-9-10-22(26-18-20)25-17-19-6-4-11-24-16-19/h4,6,9-11,16,18,21H,1-3,5,7-8,12-15,17H2,(H,25,26)
InChIKeyMOLTUHXIGXNMRK-UHFFFAOYSA-N
XLogP3.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone
CID 56756423
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
(4-cyclohexylpiperazin-1-yl)-(6-pyridin-3-yl-3-pyridinyl)methanone
CID 53149742
[6-(benzylamino)-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
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(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone
CID 119073848
(4-cyclopropylpiperazin-1-yl)-[6-(propylamino)-3-pyridinyl]methanone
CID 62177305
N-[4-(4-cyclobutyl-1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 11164840
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 70721657
3-methyl-1-[1-[6-(2-pyridin-3-ylethylamino)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one
CID 56759049
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 57442873
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone (CID 29024042) is (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone is O=C(c1ccc(NCc2cccnc2)nc1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone?
The InChIKey is MOLTUHXIGXNMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c29-23(28-13-5-12-27(14-15-28)21-7-2-1-3-8-21)20-9-10-22(26-18-20)25-17-19-6-4-11-24-16-19/h4,6,9-11,16,18,21H,1-3,5,7-8,12-15,17H2,(H,25,26).
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone has a molecular weight of 393.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 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-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 29024042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).