(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

C26H26N2O2 — CID 7102545

IUPAC(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccccc2OC(C)C)[C@@H]2C(=O)C[C@@H](c3ccccc3)CC2=N1
InChIInChI=1S/C26H26N2O2/c1-16(2)30-24-12-8-7-11-20(24)25-21(15-27)17(3)28-22-13-19(14-23(29)26(22)25)18-9-5-4-6-10-18/h4-12,16,19,25-26H,13-14H2,1-3H3/t19-,25-,26-/m0/s1
InChIKeyHQYMFUNAOORBQN-CNVLFFCLSA-N
MW398.51 g/mol
LogP5.57
Rot. Bonds4

About (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (PubChem CID 7102545) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
PubChem CID7102545
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccccc2OC(C)C)[C@@H]2C(=O)C[C@@H](c3ccccc3)CC2=N1
InChIInChI=1S/C26H26N2O2/c1-16(2)30-24-12-8-7-11-20(24)25-21(15-27)17(3)28-22-13-19(14-23(29)26(22)25)18-9-5-4-6-10-18/h4-12,16,19,25-26H,13-14H2,1-3H3/t19-,25-,26-/m0/s1
InChIKeyHQYMFUNAOORBQN-CNVLFFCLSA-N
XLogP5.57
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 6962145
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
(4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6967788
2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile
CID 57404907
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4138377
ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960005
(7S,10S)-7,10-diphenyl-7,8,9a,10-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 7317457
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91451622
methyl (4S,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902388
2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91025195
1-cyclopropyl-2-propan-2-yloxybenzene
CID 121339492

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (CID 7102545) is (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is CC1=C(C#N)[C@H](c2ccccc2OC(C)C)[C@@H]2C(=O)C[C@@H](c3ccccc3)CC2=N1.
What is the InChIKey of (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The InChIKey is HQYMFUNAOORBQN-CNVLFFCLSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-16(2)30-24-12-8-7-11-20(24)25-21(15-27)17(3)28-22-13-19(14-23(29)26(22)25)18-9-5-4-6-10-18/h4-12,16,19,25-26H,13-14H2,1-3H3/t19-,25-,26-/m0/s1.
What are the key properties of (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile has a molecular weight of 398.51 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 7102545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).