4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide

C22H34N6O — CID 86837586

IUPAC4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)N2CCCN(c3ncccc3C#N)CC2)C1
InChIInChI=1S/C22H34N6O/c1-18-14-19(2)17-26(16-18)9-4-8-25-22(29)28-11-5-10-27(12-13-28)21-20(15-23)6-3-7-24-21/h3,6-7,18-19H,4-5,8-14,16-17H2,1-2H3,(H,25,29)
InChIKeyXOVKUZNFYZKCEX-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.54
Rot. Bonds5

About 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide

4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 86837586) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID86837586
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)N2CCCN(c3ncccc3C#N)CC2)C1
InChIInChI=1S/C22H34N6O/c1-18-14-19(2)17-26(16-18)9-4-8-25-22(29)28-11-5-10-27(12-13-28)21-20(15-23)6-3-7-24-21/h3,6-7,18-19H,4-5,8-14,16-17H2,1-2H3,(H,25,29)
InChIKeyXOVKUZNFYZKCEX-UHFFFAOYSA-N
XLogP2.54
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide
CID 86837353
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 86837299
4-(3-cyano-2-pyridinyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86915013
2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 94625700
1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 55513437
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
4-(3-cyano-2-pyridinyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 78832231
2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55742348
2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide
CID 47541975
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86839073

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide (CID 86837586) is 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide is CC1CC(C)CN(CCCNC(=O)N2CCCN(c3ncccc3C#N)CC2)C1.
What is the InChIKey of 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is XOVKUZNFYZKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-18-14-19(2)17-26(16-18)9-4-8-25-22(29)28-11-5-10-27(12-13-28)21-20(15-23)6-3-7-24-21/h3,6-7,18-19H,4-5,8-14,16-17H2,1-2H3,(H,25,29).
What are the key properties of 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide?
4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86837586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).