[(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

C26H31N5O3 — CID 123392730

IUPAC[(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
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(C)Cc4ccccc4)c3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C26H31N5O3/c1-18-13-24(28-26(33)34)23-14-21(9-10-25(23)31(18)19(2)32)22-15-27-30(17-22)12-11-29(3)16-20-7-5-4-6-8-20/h4-10,14-15,17-18,24,28H,11-13,16H2,1-3H3,(H,33,34)/t18-,24+/m0/s1
InChIKeyCKDRADPJGXEJPH-MHECFPHRSA-N
MW461.57 g/mol
LogP4.14
Rot. Bonds7

About [(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

[(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 (PubChem CID 123392730) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123392730
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name[(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
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(C)Cc4ccccc4)c3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C26H31N5O3/c1-18-13-24(28-26(33)34)23-14-21(9-10-25(23)31(18)19(2)32)22-15-27-30(17-22)12-11-29(3)16-20-7-5-4-6-8-20/h4-10,14-15,17-18,24,28H,11-13,16H2,1-3H3,(H,33,34)/t18-,24+/m0/s1
InChIKeyCKDRADPJGXEJPH-MHECFPHRSA-N
XLogP4.14
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[(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
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
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
[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-[(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
[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123805676
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
[(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
[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 135124875

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N1c2ccc(-c3cnn(CCN(C)Cc4ccccc4)c3)cc2[C@H](NC(=O)O)C[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is CKDRADPJGXEJPH-MHECFPHRSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18-13-24(28-26(33)34)23-14-21(9-10-25(23)31(18)19(2)32)22-15-27-30(17-22)12-11-29(3)16-20-7-5-4-6-8-20/h4-10,14-15,17-18,24,28H,11-13,16H2,1-3H3,(H,33,34)/t18-,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 461.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123392730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).