1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile

C25H29N3O — CID 123965811

IUPAC1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCCCc1cccc(NC2c3cc(C#N)ccc3N(C(C)=O)C(C3CC3)C2C)c1
InChIInChI=1S/C25H29N3O/c1-4-6-18-7-5-8-21(13-18)27-24-16(2)25(20-10-11-20)28(17(3)29)23-12-9-19(15-26)14-22(23)24/h5,7-9,12-14,16,20,24-25,27H,4,6,10-11H2,1-3H3
InChIKeyAMUBLTCYKNSJQH-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.45
Rot. Bonds5

About 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile

1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 123965811) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID123965811
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCCCc1cccc(NC2c3cc(C#N)ccc3N(C(C)=O)C(C3CC3)C2C)c1
InChIInChI=1S/C25H29N3O/c1-4-6-18-7-5-8-21(13-18)27-24-16(2)25(20-10-11-20)28(17(3)29)23-12-9-19(15-26)14-22(23)24/h5,7-9,12-14,16,20,24-25,27H,4,6,10-11H2,1-3H3
InChIKeyAMUBLTCYKNSJQH-UHFFFAOYSA-N
XLogP5.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate
CID 90434963
(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 90434888
N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide
CID 118660295
(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435255
(2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 167025280
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 90434801
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 144853593
4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90428870
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
4-[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 85472290

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 123965811) is 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile is CCCc1cccc(NC2c3cc(C#N)ccc3N(C(C)=O)C(C3CC3)C2C)c1.
What is the InChIKey of 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is AMUBLTCYKNSJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-4-6-18-7-5-8-21(13-18)27-24-16(2)25(20-10-11-20)28(17(3)29)23-12-9-19(15-26)14-22(23)24/h5,7-9,12-14,16,20,24-25,27H,4,6,10-11H2,1-3H3.
What are the key properties of 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile?
1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 387.53 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 123965811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).