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

C29H37N5O3 — CID 67207022

IUPAC2-[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
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(CC(C)(C)C)C(=O)O)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C29H37N5O3/c1-20-15-26(31-24-9-7-6-8-10-24)25-16-22(11-12-27(25)34(20)21(2)35)23-17-30-33(18-23)14-13-32(28(36)37)19-29(3,4)5/h6-12,16-18,20,26,31H,13-15,19H2,1-5H3,(H,36,37)/t20-,26+/m0/s1
InChIKeyAOZUUWMPCFGAKL-RXFWQSSRSA-N
MW503.65 g/mol
LogP5.87
Rot. Bonds7

About 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

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 (PubChem CID 67207022) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67207022
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name2-[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
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(CC(C)(C)C)C(=O)O)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C29H37N5O3/c1-20-15-26(31-24-9-7-6-8-10-24)25-16-22(11-12-27(25)34(20)21(2)35)23-17-30-33(18-23)14-13-32(28(36)37)19-29(3,4)5/h6-12,16-18,20,26,31H,13-15,19H2,1-5H3,(H,36,37)/t20-,26+/m0/s1
InChIKeyAOZUUWMPCFGAKL-RXFWQSSRSA-N
XLogP5.87
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
[(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-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 77457228
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
[1-acetyl-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 77238366
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
[(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123501858
[(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
[(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 90096736
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(-c3cnn(CCN(CC(C)(C)C)C(=O)O)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is AOZUUWMPCFGAKL-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-20-15-26(31-24-9-7-6-8-10-24)25-16-22(11-12-27(25)34(20)21(2)35)23-17-30-33(18-23)14-13-32(28(36)37)19-29(3,4)5/h6-12,16-18,20,26,31H,13-15,19H2,1-5H3,(H,36,37)/t20-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.65 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67207022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).