(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile

C19H19IN2O — CID 6961631

IUPAC(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2I)C1C#N
InChIInChI=1S/C19H19IN2O/c1-11-13(10-21)17(12-6-4-5-7-14(12)20)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,13,17H,8-9H2,1-3H3/t13?,17-/m0/s1
InChIKeyFFHLEGOTPVRXMO-RUINGEJQSA-N
MW418.28 g/mol
LogP4.63
Rot. Bonds1

About (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile

(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 6961631) has the molecular formula C19H19IN2O and a molecular weight of 418.28 g/mol. Its IUPAC name is (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID6961631
Molecular FormulaC19H19IN2O
Molecular Weight418.28 g/mol
Exact Mass418.05
IUPAC Name(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2I)C1C#N
InChIInChI=1S/C19H19IN2O/c1-11-13(10-21)17(12-6-4-5-7-14(12)20)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,13,17H,8-9H2,1-3H3/t13?,17-/m0/s1
InChIKeyFFHLEGOTPVRXMO-RUINGEJQSA-N
XLogP4.63
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6933118
(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7066001
(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6927291
methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
CID 7201471
ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6991680
methyl 2-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-3,5-dimethoxybenzoate
CID 7201466
(4S)-2,7,7-trimethyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide
CID 7309170
(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960684
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432
(4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one
CID 7089562
2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide
CID 78587090

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 6961631) is (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2I)C1C#N.
What is the InChIKey of (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FFHLEGOTPVRXMO-RUINGEJQSA-N. The full InChI is InChI=1S/C19H19IN2O/c1-11-13(10-21)17(12-6-4-5-7-14(12)20)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,13,17H,8-9H2,1-3H3/t13?,17-/m0/s1.
What are the key properties of (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 418.28 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 6961631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).