(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile

C21H18N4O — CID 135612591

IUPAC(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3c(=O)[nH]2)Cc2ccccc2N2CCC[C@@H]21
InChIInChI=1S/C21H18N4O/c22-13-21(20-23-16-8-3-2-7-15(16)19(26)24-20)12-14-6-1-4-9-17(14)25-11-5-10-18(21)25/h1-4,6-9,18H,5,10-12H2,(H,23,24,26)/t18-,21+/m1/s1
InChIKeyNGQIFILLDVUJMD-NQIIRXRSSA-N
MW342.40 g/mol
LogP2.91
Rot. Bonds1

About (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile

(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile (PubChem CID 135612591) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile.

Molecular Properties

Compound Name(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
PubChem CID135612591
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3c(=O)[nH]2)Cc2ccccc2N2CCC[C@@H]21
InChIInChI=1S/C21H18N4O/c22-13-21(20-23-16-8-3-2-7-15(16)19(26)24-20)12-14-6-1-4-9-17(14)25-11-5-10-18(21)25/h1-4,6-9,18H,5,10-12H2,(H,23,24,26)/t18-,21+/m1/s1
InChIKeyNGQIFILLDVUJMD-NQIIRXRSSA-N
XLogP2.91
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile with MolForge

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Related Compounds

(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 7777130
4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 4782707
(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 40730381
(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
CID 8006525
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 40921499
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
CID 164667773
2-[2-(2-phenylethyl)pyrrolidin-1-yl]-3H-quinazolin-4-one
CID 137268434
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7678416

Frequently Asked Questions

What is the IUPAC name of (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
The IUPAC name of (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile (CID 135612591) is (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile.
What is the SMILES notation for (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
The canonical SMILES for (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile is N#C[C@@]1(c2nc3ccccc3c(=O)[nH]2)Cc2ccccc2N2CCC[C@@H]21.
What is the InChIKey of (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
The InChIKey is NGQIFILLDVUJMD-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H18N4O/c22-13-21(20-23-16-8-3-2-7-15(16)19(26)24-20)12-14-6-1-4-9-17(14)25-11-5-10-18(21)25/h1-4,6-9,18H,5,10-12H2,(H,23,24,26)/t18-,21+/m1/s1.
What are the key properties of (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile is sourced from PubChem (CID 135612591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).