(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C25H29N3O2 — CID 144853593

IUPAC(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Cc2cccc(OCCN)c2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C25H29N3O2/c1-16-22(13-18-4-3-5-21(12-18)30-11-10-26)23-14-19(15-27)6-9-24(23)28(17(2)29)25(16)20-7-8-20/h3-6,9,12,14,16,20,22,25H,7-8,10-11,13,26H2,1-2H3/t16-,22-,25-/m1/s1
InChIKeyXDRLUCCAAMGRDU-XJDRPFMISA-N
MW403.53 g/mol
LogP4.00
Rot. Bonds6

About (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 144853593) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID144853593
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Cc2cccc(OCCN)c2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C25H29N3O2/c1-16-22(13-18-4-3-5-21(12-18)30-11-10-26)23-14-19(15-27)6-9-24(23)28(17(2)29)25(16)20-7-8-20/h3-6,9,12,14,16,20,22,25H,7-8,10-11,13,26H2,1-2H3/t16-,22-,25-/m1/s1
InChIKeyXDRLUCCAAMGRDU-XJDRPFMISA-N
XLogP4.00
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 167025280
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
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-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167346417
(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435255
1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118660494
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669358
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
3-(5-oxohexoxy)benzonitrile
CID 62030651
1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
CID 59320009

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 144853593) is (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(=O)N1c2ccc(C#N)cc2[C@H](Cc2cccc(OCCN)c2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is XDRLUCCAAMGRDU-XJDRPFMISA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-22(13-18-4-3-5-21(12-18)30-11-10-26)23-14-19(15-27)6-9-24(23)28(17(2)29)25(16)20-7-8-20/h3-6,9,12,14,16,20,22,25H,7-8,10-11,13,26H2,1-2H3/t16-,22-,25-/m1/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 403.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 144853593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).