1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile

C21H23N7O2 — CID 155915395

IUPAC1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)c2cn3c(n2)CCN(C(=O)c2cc(C#N)c[nH]2)CC3)C1
InChIInChI=1S/C21H23N7O2/c1-21(13-23)4-2-5-28(14-21)20(30)17-12-27-8-7-26(6-3-18(27)25-17)19(29)16-9-15(10-22)11-24-16/h9,11-12,24H,2-8,14H2,1H3
InChIKeyJFDDDJJQBXKMDZ-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.55
Rot. Bonds2

About 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile

1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile (PubChem CID 155915395) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile
PubChem CID155915395
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)c2cn3c(n2)CCN(C(=O)c2cc(C#N)c[nH]2)CC3)C1
InChIInChI=1S/C21H23N7O2/c1-21(13-23)4-2-5-28(14-21)20(30)17-12-27-8-7-26(6-3-18(27)25-17)19(29)16-9-15(10-22)11-24-16/h9,11-12,24H,2-8,14H2,1H3
InChIKeyJFDDDJJQBXKMDZ-UHFFFAOYSA-N
XLogP1.55
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile with MolForge

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Related Compounds

5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 71856507
pyrrolidin-1-yl(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
CID 155915231
1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
CID 90650999
5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile
CID 135089310
(3,3-dimethylpiperidin-1-yl)-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)methanone
CID 136879080
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71861409
5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124610984
5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 122138010
N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165421605
5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 96570569
1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile
CID 86286780
5-[(3S)-3-piperidin-1-ylpyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125130874

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile?
The IUPAC name of 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile (CID 155915395) is 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile is CC1(C#N)CCCN(C(=O)c2cn3c(n2)CCN(C(=O)c2cc(C#N)c[nH]2)CC3)C1.
What is the InChIKey of 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile?
The InChIKey is JFDDDJJQBXKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-21(13-23)4-2-5-28(14-21)20(30)17-12-27-8-7-26(6-3-18(27)25-17)19(29)16-9-15(10-22)11-24-16/h9,11-12,24H,2-8,14H2,1H3.
What are the key properties of 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile?
1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile has a molecular weight of 405.46 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-cyano-1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carbonyl]-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 155915395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).