[(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate

C24H30N2O3 — CID 122172678

IUPAC[(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)O[C@@H](C)C(C)C)ccc21
InChIInChI=1S/C24H30N2O3/c1-16(2)17(3)29-23(28)25-20-11-12-22-21(15-20)24(5,13-14-26(22)18(4)27)19-9-7-6-8-10-19/h6-12,15-17H,13-14H2,1-5H3,(H,25,28)/t17-,24?/m0/s1
InChIKeyAUELNNDFOYWKGX-KEJDIYNNSA-N
MW394.52 g/mol
LogP5.34
Rot. Bonds4

About [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate

[(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate (PubChem CID 122172678) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
PubChem CID122172678
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name[(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)O[C@@H](C)C(C)C)ccc21
InChIInChI=1S/C24H30N2O3/c1-16(2)17(3)29-23(28)25-20-11-12-22-21(15-20)24(5,13-14-26(22)18(4)27)19-9-7-6-8-10-19/h6-12,15-17H,13-14H2,1-5H3,(H,25,28)/t17-,24?/m0/s1
InChIKeyAUELNNDFOYWKGX-KEJDIYNNSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate (CID 122172678) is [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate is CC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)O[C@@H](C)C(C)C)ccc21.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
The InChIKey is AUELNNDFOYWKGX-KEJDIYNNSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-16(2)17(3)29-23(28)25-20-11-12-22-21(15-20)24(5,13-14-26(22)18(4)27)19-9-7-6-8-10-19/h6-12,15-17H,13-14H2,1-5H3,(H,25,28)/t17-,24?/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
[(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate has a molecular weight of 394.52 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate is sourced from PubChem (CID 122172678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).