4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

C23H26N2O5 — CID 52935882

IUPAC4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
InChIInChI=1S/C23H26N2O5/c1-13(2)30-23(29)24-20-11-14(3)25(15(4)26)21-10-9-18(12-19(20)21)16-5-7-17(8-6-16)22(27)28/h5-10,12-14,20H,11H2,1-4H3,(H,24,29)(H,27,28)/t14-,20+/m1/s1
InChIKeyCFRILCQRPHWBAT-VLIAUNLRSA-N
MW410.47 g/mol
LogP4.37
Rot. Bonds4

About 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (PubChem CID 52935882) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
PubChem CID52935882
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
InChIInChI=1S/C23H26N2O5/c1-13(2)30-23(29)24-20-11-14(3)25(15(4)26)21-10-9-18(12-19(20)21)16-5-7-17(8-6-16)22(27)28/h5-10,12-14,20H,11H2,1-4H3,(H,24,29)(H,27,28)/t14-,20+/m1/s1
InChIKeyCFRILCQRPHWBAT-VLIAUNLRSA-N
XLogP4.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid with MolForge

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Related Compounds

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141767
propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 77420025
propan-2-yl N-[1-acetyl-2-methyl-6-[4-[(propan-2-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 123333686
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-3-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141504
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52935022
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 140591791
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52933141
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
tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
CID 67198769
propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141810
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52935667
propan-2-yl N-[(2S,4R)-1-acetyl-6-(4-formylfuran-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 86669230

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (CID 52935882) is 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.
What is the InChIKey of 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The InChIKey is CFRILCQRPHWBAT-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-13(2)30-23(29)24-20-11-14(3)25(15(4)26)21-10-9-18(12-19(20)21)16-5-7-17(8-6-16)22(27)28/h5-10,12-14,20H,11H2,1-4H3,(H,24,29)(H,27,28)/t14-,20+/m1/s1.
What are the key properties of 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 52935882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).