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

C22H30N6O2 — CID 162370433

IUPAC6-[4-[3-(6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CCC2NC(CCC(=O)N3CCN(c4ccc(C#N)cn4)CC3)NC(=O)C2C1
InChIInChI=1S/C22H30N6O2/c1-15-2-4-18-17(12-15)22(30)26-19(25-18)5-7-21(29)28-10-8-27(9-11-28)20-6-3-16(13-23)14-24-20/h3,6,14-15,17-19,25H,2,4-5,7-12H2,1H3,(H,26,30)
InChIKeyQJNYMUYHRVFNMK-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.23
Rot. Bonds4

About 6-[4-[3-(6-methyl-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-(6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370433) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-[4-[3-(6-methyl-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-(6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370433
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name6-[4-[3-(6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CCC2NC(CCC(=O)N3CCN(c4ccc(C#N)cn4)CC3)NC(=O)C2C1
InChIInChI=1S/C22H30N6O2/c1-15-2-4-18-17(12-15)22(30)26-19(25-18)5-7-21(29)28-10-8-27(9-11-28)20-6-3-16(13-23)14-24-20/h3,6,14-15,17-19,25H,2,4-5,7-12H2,1H3,(H,26,30)
InChIKeyQJNYMUYHRVFNMK-UHFFFAOYSA-N
XLogP1.23
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-(6-methyl-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

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-{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-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46912327
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46913512
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 118660184
(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-N-ethyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 132006958
6-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydro-1H-quinolin-2-one
CID 164611932
2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 164890224
3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
CID 4135295

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(6-methyl-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-(6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 162370433) is 6-[4-[3-(6-methyl-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-(6-methyl-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-(6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1CCC2NC(CCC(=O)N3CCN(c4ccc(C#N)cn4)CC3)NC(=O)C2C1.
What is the InChIKey of 6-[4-[3-(6-methyl-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 QJNYMUYHRVFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15-2-4-18-17(12-15)22(30)26-19(25-18)5-7-21(29)28-10-8-27(9-11-28)20-6-3-16(13-23)14-24-20/h3,6,14-15,17-19,25H,2,4-5,7-12H2,1H3,(H,26,30).
What are the key properties of 6-[4-[3-(6-methyl-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-(6-methyl-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 410.52 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(6-methyl-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 162370433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).