[(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

C22H31N5O3 — CID 67203804

IUPAC[(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
SMILESCNCCn1cc(-c2ccc3c(c2)[C@H](N(C(=O)O)C(C)C)C[C@H](C)N3C(C)=O)cn1
InChIInChI=1S/C22H31N5O3/c1-14(2)26(22(29)30)21-10-15(3)27(16(4)28)20-7-6-17(11-19(20)21)18-12-24-25(13-18)9-8-23-5/h6-7,11-15,21,23H,8-10H2,1-5H3,(H,29,30)/t15-,21+/m0/s1
InChIKeyRYMRMVXUYYFIIM-YCRPNKLZSA-N
MW413.52 g/mol
LogP3.34
Rot. Bonds6

About [(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

[(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 (PubChem CID 67203804) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67203804
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[(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
SMILESCNCCn1cc(-c2ccc3c(c2)[C@H](N(C(=O)O)C(C)C)C[C@H](C)N3C(C)=O)cn1
InChIInChI=1S/C22H31N5O3/c1-14(2)26(22(29)30)21-10-15(3)27(16(4)28)20-7-6-17(11-19(20)21)18-12-24-25(13-18)9-8-23-5/h6-7,11-15,21,23H,8-10H2,1-5H3,(H,29,30)/t15-,21+/m0/s1
InChIKeyRYMRMVXUYYFIIM-YCRPNKLZSA-N
XLogP3.34
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[(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-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 86669443
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-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 135259711
[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 52935021
[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67198790
[(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67193183
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
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNCCn1cc(-c2ccc3c(c2)[C@H](N(C(=O)O)C(C)C)C[C@H](C)N3C(C)=O)cn1.
What is the InChIKey of [(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?
The InChIKey is RYMRMVXUYYFIIM-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)26(22(29)30)21-10-15(3)27(16(4)28)20-7-6-17(11-19(20)21)18-12-24-25(13-18)9-8-23-5/h6-7,11-15,21,23H,8-10H2,1-5H3,(H,29,30)/t15-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 413.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67203804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).