6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H28N6O2 — CID 162370430

IUPAC6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)nc1
InChIInChI=1S/C21H28N6O2/c22-13-15-5-7-19(23-14-15)26-9-11-27(12-10-26)20(28)8-6-18-24-17-4-2-1-3-16(17)21(29)25-18/h5,7,14,16-18,24H,1-4,6,8-12H2,(H,25,29)
InChIKeyUDLKCLOFKJNRLH-UHFFFAOYSA-N
MW396.50 g/mol
LogP0.99
Rot. Bonds4

About 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370430) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370430
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)nc1
InChIInChI=1S/C21H28N6O2/c22-13-15-5-7-19(23-14-15)26-9-11-27(12-10-26)20(28)8-6-18-24-17-4-2-1-3-16(17)21(29)25-18/h5,7,14,16-18,24H,1-4,6,8-12H2,(H,25,29)
InChIKeyUDLKCLOFKJNRLH-UHFFFAOYSA-N
XLogP0.99
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
6-[4-(pyridin-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768525
(3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide
CID 146681131
9-(6-Amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129012341
6-[4-[(5-oxo-2,3,4,4a,6,10b-hexahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168297855
N-(2-Cyanophenyl)-4-(2-pyridinyl)-1-piperazineacetamide
CID 716676
N-{2-methyl-1-[(pyridin-2-ylamino)carbonyl]propyl}cyclohexanecarboxamide
CID 3239768
N-{4-methyl-1-oxo-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-2-yl}cyclohexanecarboxamide
CID 9550400
N-adamantan-2-yl-2-[4-(3-cyano-pyridin-2-yl)-piperazin-1-yl]-acetamide
CID 10452320
6-((S)-3-Amino-4-oxo-4-piperidin-1-yl-butylamino)-nicotinonitrile
CID 11289193
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
CID 11526993
2-[4-[4-(7,9-Dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 12790503

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 162370430) is 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)nc1.
What is the InChIKey of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UDLKCLOFKJNRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c22-13-15-5-7-19(23-14-15)26-9-11-27(12-10-26)20(28)8-6-18-24-17-4-2-1-3-16(17)21(29)25-18/h5,7,14,16-18,24H,1-4,6,8-12H2,(H,25,29).
What are the key properties of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 396.50 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).