2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H25N5O — CID 138382462

IUPAC2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1CCCN(C(=O)Cc3cccnc3)CC1)CCCC2
InChIInChI=1S/C22H25N5O/c23-15-19-14-18-6-1-2-7-20(18)25-22(19)27-10-4-9-26(11-12-27)21(28)13-17-5-3-8-24-16-17/h3,5,8,14,16H,1-2,4,6-7,9-13H2
InChIKeyJWQAWJUIJAXANP-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.51
Rot. Bonds3

About 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 138382462) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID138382462
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1CCCN(C(=O)Cc3cccnc3)CC1)CCCC2
InChIInChI=1S/C22H25N5O/c23-15-19-14-18-6-1-2-7-20(18)25-22(19)27-10-4-9-26(11-12-27)21(28)13-17-5-3-8-24-16-17/h3,5,8,14,16H,1-2,4,6-7,9-13H2
InChIKeyJWQAWJUIJAXANP-UHFFFAOYSA-N
XLogP2.51
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-[4-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 138385420
2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 70727057
2-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62232170
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 56810771
2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 64681398
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112806857
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60711063
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-(4-methylazepan-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63627036
2-(3-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940480
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803001
1-[4-[3-(cycloheptylmethoxy)benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347532

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 138382462) is 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1N1CCCN(C(=O)Cc3cccnc3)CC1)CCCC2.
What is the InChIKey of 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JWQAWJUIJAXANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c23-15-19-14-18-6-1-2-7-20(18)25-22(19)27-10-4-9-26(11-12-27)21(28)13-17-5-3-8-24-16-17/h3,5,8,14,16H,1-2,4,6-7,9-13H2.
What are the key properties of 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 375.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyridin-3-ylacetyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 138382462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).