(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C23H28N4O3 — CID 90435420

IUPAC(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc([C@H](C)O)n2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C23H28N4O3/c1-12-21(26-20-6-4-5-18(25-20)13(2)28)17-11-16(23(24)30)9-10-19(17)27(14(3)29)22(12)15-7-8-15/h4-6,9-13,15,21-22,28H,7-8H2,1-3H3,(H2,24,30)(H,25,26)/t12-,13+,21-,22-/m1/s1
InChIKeySWZKMIDVCPUYLV-YQJHHNQMSA-N
MW408.50 g/mol
LogP3.17
Rot. Bonds5

About (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 90435420) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID90435420
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc([C@H](C)O)n2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C23H28N4O3/c1-12-21(26-20-6-4-5-18(25-20)13(2)28)17-11-16(23(24)30)9-10-19(17)27(14(3)29)22(12)15-7-8-15/h4-6,9-13,15,21-22,28H,7-8H2,1-3H3,(H2,24,30)(H,25,26)/t12-,13+,21-,22-/m1/s1
InChIKeySWZKMIDVCPUYLV-YQJHHNQMSA-N
XLogP3.17
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434912
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434961
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl chloride
CID 118660093
(2S,3R)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 129081509
tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 90428667
(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434845
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660454
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660443
4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
CID 90434900
2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123751501
1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472286

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 90435420) is (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc([C@H](C)O)n2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is SWZKMIDVCPUYLV-YQJHHNQMSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-12-21(26-20-6-4-5-18(25-20)13(2)28)17-11-16(23(24)30)9-10-19(17)27(14(3)29)22(12)15-7-8-15/h4-6,9-13,15,21-22,28H,7-8H2,1-3H3,(H2,24,30)(H,25,26)/t12-,13+,21-,22-/m1/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 90435420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).