5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile

C19H26N4O2 — CID 137342299

IUPAC5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C19H26N4O2/c1-21-14-15(13-20)12-17(21)19(25)23-9-5-8-22(10-11-23)18(24)16-6-3-2-4-7-16/h12,14,16H,2-11H2,1H3
InChIKeyZANMDSFEOFWWGT-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.15
Rot. Bonds2

About 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 137342299) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID137342299
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C19H26N4O2/c1-21-14-15(13-20)12-17(21)19(25)23-9-5-8-22(10-11-23)18(24)16-6-3-2-4-7-16/h12,14,16H,2-11H2,1H3
InChIKeyZANMDSFEOFWWGT-UHFFFAOYSA-N
XLogP2.15
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 135092194
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 77078612
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 129339812
cyclohexyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807056
cyclohexyl-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544690
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739
cyclohexyl-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110801056
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 97238740
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cyclohexyl(piperidin-1-yl)methanone
CID 12760854

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 137342299) is 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1CCCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is ZANMDSFEOFWWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-21-14-15(13-20)12-17(21)19(25)23-9-5-8-22(10-11-23)18(24)16-6-3-2-4-7-16/h12,14,16H,2-11H2,1H3.
What are the key properties of 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 342.44 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 137342299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).