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

C28H30N4O3 — CID 90428870

IUPAC4-[(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
SMILESCC(=O)N1c2ccc(C3=CCN(C(=O)O)CC3)cc2[C@H](Nc2ccc(C#N)cc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C28H30N4O3/c1-17-26(30-23-8-3-19(16-29)4-9-23)24-15-22(20-11-13-31(14-12-20)28(34)35)7-10-25(24)32(18(2)33)27(17)21-5-6-21/h3-4,7-11,15,17,21,26-27,30H,5-6,12-14H2,1-2H3,(H,34,35)/t17-,26-,27-/m1/s1
InChIKeyZKUDZNSQKHHLJF-WOGPQZSKSA-N
MW470.57 g/mol
LogP5.26
Rot. Bonds4

About 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

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 (PubChem CID 90428870) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID90428870
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name4-[(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
SMILESCC(=O)N1c2ccc(C3=CCN(C(=O)O)CC3)cc2[C@H](Nc2ccc(C#N)cc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C28H30N4O3/c1-17-26(30-23-8-3-19(16-29)4-9-23)24-15-22(20-11-13-31(14-12-20)28(34)35)7-10-25(24)32(18(2)33)27(17)21-5-6-21/h3-4,7-11,15,17,21,26-27,30H,5-6,12-14H2,1-2H3,(H,34,35)/t17-,26-,27-/m1/s1
InChIKeyZKUDZNSQKHHLJF-WOGPQZSKSA-N
XLogP5.26
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

6-[[(2R,3R,4R)-1-acetyl-2-cyclopropyl-6-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 90428885
4-[[(2S)-1-acetyl-2-cyclopropyl-6-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-methylbenzamide
CID 139325927
4-[[(2S,3S,4S)-1-acetyl-2-cyclopropyl-6-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-methylbenzamide
CID 118660368
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
(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435255
5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
CID 129081623
tert-butyl (2R)-4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
CID 90428878
1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 123965811
4-[[(2S,3R)-1-acetyl-2-cyclopropyl-3,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-methylbenzamide
CID 167024686
4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
CID 90434900
1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118673230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(C3=CCN(C(=O)O)CC3)cc2[C@H](Nc2ccc(C#N)cc2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 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?
The InChIKey is ZKUDZNSQKHHLJF-WOGPQZSKSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17-26(30-23-8-3-19(16-29)4-9-23)24-15-22(20-11-13-31(14-12-20)28(34)35)7-10-25(24)32(18(2)33)27(17)21-5-6-21/h3-4,7-11,15,17,21,26-27,30H,5-6,12-14H2,1-2H3,(H,34,35)/t17-,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.57 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90428870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).