5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile

C20H22N6O — CID 118873408

IUPAC5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(N3CCc4ccccc4NC3=O)CC2)ncc1N
InChIInChI=1S/C20H22N6O/c21-12-15-11-19(23-13-17(15)22)25-8-6-16(7-9-25)26-10-5-14-3-1-2-4-18(14)24-20(26)27/h1-4,11,13,16H,5-10,22H2,(H,24,27)
InChIKeyIKBRAVOELOVAOH-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.59
Rot. Bonds2

About 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile

5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 118873408) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID118873408
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(N3CCc4ccccc4NC3=O)CC2)ncc1N
InChIInChI=1S/C20H22N6O/c21-12-15-11-19(23-13-17(15)22)25-8-6-16(7-9-25)26-10-5-14-3-1-2-4-18(14)24-20(26)27/h1-4,11,13,16H,5-10,22H2,(H,24,27)
InChIKeyIKBRAVOELOVAOH-UHFFFAOYSA-N
XLogP2.59
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 143674732
5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 58386480
3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888512
3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888501
3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 143674716
methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate
CID 67337337
3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 145015140
1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile
CID 42613596
methoxymethane;4-methyl-6-[2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonyl]-3H-1,3-benzoxazol-2-one
CID 143791273
4-[1-[5-amino-4-[4-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]piperidin-4-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 118888530
6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 42612980
3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 42613299

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile (CID 118873408) is 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile is N#Cc1cc(N2CCC(N3CCc4ccccc4NC3=O)CC2)ncc1N.
What is the InChIKey of 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is IKBRAVOELOVAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c21-12-15-11-19(23-13-17(15)22)25-8-6-16(7-9-25)26-10-5-14-3-1-2-4-18(14)24-20(26)27/h1-4,11,13,16H,5-10,22H2,(H,24,27).
What are the key properties of 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile?
5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 118873408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).