(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

C22H26N4O2 — CID 90434961

IUPAC(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(C)cn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H26N4O2/c1-12-4-9-19(24-11-12)25-20-13(2)21(15-5-6-15)26(14(3)27)18-8-7-16(22(23)28)10-17(18)20/h4,7-11,13,15,20-21H,5-6H2,1-3H3,(H2,23,28)(H,24,25)/t13-,20-,21-/m1/s1
InChIKeyRPCLAICGWUTFGC-OBVPDXSSSA-N
MW378.48 g/mol
LogP3.42
Rot. Bonds4

About (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 90434961) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID90434961
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(C)cn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H26N4O2/c1-12-4-9-19(24-11-12)25-20-13(2)21(15-5-6-15)26(14(3)27)18-8-7-16(22(23)28)10-17(18)20/h4,7-11,13,15,20-21H,5-6H2,1-3H3,(H2,23,28)(H,24,25)/t13-,20-,21-/m1/s1
InChIKeyRPCLAICGWUTFGC-OBVPDXSSSA-N
XLogP3.42
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202
(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
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
(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)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 129081582
4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
CID 90434900
(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
1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl chloride
CID 118660093
ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081329
(2S,3R)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 129081509
4-[[(2S,3R)-1-acetyl-2-cyclopropyl-3,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-methylbenzamide
CID 167024686

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 90434961) is (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(C)cn2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is RPCLAICGWUTFGC-OBVPDXSSSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-12-4-9-19(24-11-12)25-20-13(2)21(15-5-6-15)26(14(3)27)18-8-7-16(22(23)28)10-17(18)20/h4,7-11,13,15,20-21H,5-6H2,1-3H3,(H2,23,28)(H,24,25)/t13-,20-,21-/m1/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 90434961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).