(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C24H18ClN3O — CID 6583091

IUPAC(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C24H18ClN3O/c25-18-10-7-16(8-11-18)21-22(23(29)17-5-6-17)28-19-4-2-1-3-15(19)9-12-20(28)24(21,13-26)14-27/h1-4,7-12,17,20-22H,5-6H2/t20-,21+,22+/m1/s1
InChIKeyNIQUINPNXZDKJD-FSSWDIPSSA-N
MW399.88 g/mol
LogP4.72
Rot. Bonds3

About (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 6583091) has the molecular formula C24H18ClN3O and a molecular weight of 399.88 g/mol. Its IUPAC name is (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID6583091
Molecular FormulaC24H18ClN3O
Molecular Weight399.88 g/mol
Exact Mass399.11
IUPAC Name(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C24H18ClN3O/c25-18-10-7-16(8-11-18)21-22(23(29)17-5-6-17)28-19-4-2-1-3-15(19)9-12-20(28)24(21,13-26)14-27/h1-4,7-12,17,20-22H,5-6H2/t20-,21+,22+/m1/s1
InChIKeyNIQUINPNXZDKJD-FSSWDIPSSA-N
XLogP4.72
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3aR)-2-(1,3-benzodioxol-5-yl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7230952
(1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7060225
2-(4-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125663
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
methyl 4-[(1S,2S,3aR)-1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 6549642
methyl 4-(1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3156379
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 6583091) is (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is NIQUINPNXZDKJD-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H18ClN3O/c25-18-10-7-16(8-11-18)21-22(23(29)17-5-6-17)28-19-4-2-1-3-15(19)9-12-20(28)24(21,13-26)14-27/h1-4,7-12,17,20-22H,5-6H2/t20-,21+,22+/m1/s1.
What are the key properties of (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 399.88 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 6583091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).