4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide

C27H30N4O4 — CID 70976660

IUPAC4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)NCC(O)CO)cc3)cc2[C@H](Nc2ccccn2)C[C@@H]1C
InChIInChI=1S/C27H30N4O4/c1-17-13-24(30-26-5-3-4-12-28-26)23-14-21(10-11-25(23)31(17)18(2)33)19-6-8-20(9-7-19)27(35)29-15-22(34)16-32/h3-12,14,17,22,24,32,34H,13,15-16H2,1-2H3,(H,28,30)(H,29,35)/t17-,22?,24+/m0/s1
InChIKeyJZWQVASLBKUICY-RIWUNNJKSA-N
MW474.56 g/mol
LogP3.13
Rot. Bonds7

About 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide

4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide (PubChem CID 70976660) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide.

Molecular Properties

Compound Name4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide
PubChem CID70976660
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)NCC(O)CO)cc3)cc2[C@H](Nc2ccccn2)C[C@@H]1C
InChIInChI=1S/C27H30N4O4/c1-17-13-24(30-26-5-3-4-12-28-26)23-14-21(10-11-25(23)31(17)18(2)33)19-6-8-20(9-7-19)27(35)29-15-22(34)16-32/h3-12,14,17,22,24,32,34H,13,15-16H2,1-2H3,(H,28,30)(H,29,35)/t17-,22?,24+/m0/s1
InChIKeyJZWQVASLBKUICY-RIWUNNJKSA-N
XLogP3.13
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 78077556
1-[2-methyl-6-[4-(morpholine-4-carbonyl)phenyl]-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 78077976
formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71468645
ethyl 6-[(2R,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
CID 135259712
4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976631
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
[1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid
CID 67207668
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 168737201
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride
CID 170620550
2-[4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 78078166

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide?
The IUPAC name of 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide (CID 70976660) is 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide.
What is the SMILES notation for 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide?
The canonical SMILES for 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NCC(O)CO)cc3)cc2[C@H](Nc2ccccn2)C[C@@H]1C.
What is the InChIKey of 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide?
The InChIKey is JZWQVASLBKUICY-RIWUNNJKSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17-13-24(30-26-5-3-4-12-28-26)23-14-21(10-11-25(23)31(17)18(2)33)19-6-8-20(9-7-19)27(35)29-15-22(34)16-32/h3-12,14,17,22,24,32,34H,13,15-16H2,1-2H3,(H,28,30)(H,29,35)/t17-,22?,24+/m0/s1.
What are the key properties of 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide?
4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide has a molecular weight of 474.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide is sourced from PubChem (CID 70976660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).