1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H28N6O — CID 77457228

IUPAC1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCNCCn1cc(-c2ccc3c(c2)C(Nc2cccnc2)CC(C)N3C(C)=O)cn1
InChIInChI=1S/C23H28N6O/c1-16-11-22(27-20-5-4-8-25-14-20)21-12-18(6-7-23(21)29(16)17(2)30)19-13-26-28(15-19)10-9-24-3/h4-8,12-16,22,24,27H,9-11H2,1-3H3
InChIKeyOJWWRSMJUJUGQT-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.46
Rot. Bonds6

About 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 77457228) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID77457228
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCNCCn1cc(-c2ccc3c(c2)C(Nc2cccnc2)CC(C)N3C(C)=O)cn1
InChIInChI=1S/C23H28N6O/c1-16-11-22(27-20-5-4-8-25-14-20)21-12-18(6-7-23(21)29(16)17(2)30)19-13-26-28(15-19)10-9-24-3/h4-8,12-16,22,24,27H,9-11H2,1-3H3
InChIKeyOJWWRSMJUJUGQT-UHFFFAOYSA-N
XLogP3.46
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
CID 67207022
[(2S,4R)-1-acetyl-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67203804
N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-methylpropanamide;N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-2-methylpropanamide;1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]-2-methylpropan-1-one;1-[(2S,4R)-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(propan-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S,4R)-2-methyl-6-[4-(methylaminomethyl)phenyl]-4-(propan-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 159501776
propan-2-yl N-[1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75964764
[(2S,4R)-1-acetyl-6-[1-[2-[benzyl(methyl)amino]ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123392730
1-acetyl-4-(4-chloroanilino)-2-methyl-N-pyridin-3-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032145
2-[4-[(2S,4R)-1-acetyl-2-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
CID 67207267
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52932913
2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate
CID 140591772
4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 71468142
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141487

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 77457228) is 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CNCCn1cc(-c2ccc3c(c2)C(Nc2cccnc2)CC(C)N3C(C)=O)cn1.
What is the InChIKey of 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is OJWWRSMJUJUGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16-11-22(27-20-5-4-8-25-14-20)21-12-18(6-7-23(21)29(16)17(2)30)19-13-26-28(15-19)10-9-24-3/h4-8,12-16,22,24,27H,9-11H2,1-3H3.
What are the key properties of 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 404.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 77457228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).