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

C27H32N6O2 — CID 70976631

IUPAC4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)NCCN(C)C)cc3)cc2[C@H](Nc2cnccn2)C[C@@H]1C
InChIInChI=1S/C27H32N6O2/c1-18-15-24(31-26-17-28-11-12-29-26)23-16-22(9-10-25(23)33(18)19(2)34)20-5-7-21(8-6-20)27(35)30-13-14-32(3)4/h5-12,16-18,24H,13-15H2,1-4H3,(H,29,31)(H,30,35)/t18-,24+/m0/s1
InChIKeyGWMKLABCPWFGAN-MHECFPHRSA-N
MW472.59 g/mol
LogP3.73
Rot. Bonds7

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

4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 70976631) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID70976631
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)NCCN(C)C)cc3)cc2[C@H](Nc2cnccn2)C[C@@H]1C
InChIInChI=1S/C27H32N6O2/c1-18-15-24(31-26-17-28-11-12-29-26)23-16-22(9-10-25(23)33(18)19(2)34)20-5-7-21(8-6-20)27(35)30-13-14-32(3)4/h5-12,16-18,24H,13-15H2,1-4H3,(H,29,31)(H,30,35)/t18-,24+/m0/s1
InChIKeyGWMKLABCPWFGAN-MHECFPHRSA-N
XLogP3.73
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
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
4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 71468142
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532
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
1-[2-methyl-6-[6-(morpholine-4-carbonyl)-3-pyridinyl]-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 70976548
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
1-[2-methyl-6-[4-(morpholine-4-carbonyl)phenyl]-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 78077976
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-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 164531356
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 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) is 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NCCN(C)C)cc3)cc2[C@H](Nc2cnccn2)C[C@@H]1C.
What is the InChIKey of 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is GWMKLABCPWFGAN-MHECFPHRSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-15-24(31-26-17-28-11-12-29-26)23-16-22(9-10-25(23)33(18)19(2)34)20-5-7-21(8-6-20)27(35)30-13-14-32(3)4/h5-12,16-18,24H,13-15H2,1-4H3,(H,29,31)(H,30,35)/t18-,24+/m0/s1.
What are the key properties of 4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[(2S,4R)-1-acetyl-2-methyl-4-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 472.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 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-(pyrazin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 70976631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).