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

C21H26N4O5 — CID 52934562

IUPAC2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid
SMILESCC(=O)N1c2ccc(-c3cn(CC(=O)O)cn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H26N4O5/c1-12(2)30-21(29)23-17-7-13(3)25(14(4)26)19-6-5-15(8-16(17)19)18-9-24(11-22-18)10-20(27)28/h5-6,8-9,11-13,17H,7,10H2,1-4H3,(H,23,29)(H,27,28)/t13-,17+/m0/s1
InChIKeyHBNAGCAVRLFFJK-SUMWQHHRSA-N
MW414.46 g/mol
LogP2.96
Rot. Bonds5

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

2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid (PubChem CID 52934562) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid
PubChem CID52934562
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid
SMILESCC(=O)N1c2ccc(-c3cn(CC(=O)O)cn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H26N4O5/c1-12(2)30-21(29)23-17-7-13(3)25(14(4)26)19-6-5-15(8-16(17)19)18-9-24(11-22-18)10-20(27)28/h5-6,8-9,11-13,17H,7,10H2,1-4H3,(H,23,29)(H,27,28)/t13-,17+/m0/s1
InChIKeyHBNAGCAVRLFFJK-SUMWQHHRSA-N
XLogP2.96
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate
CID 52934788
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
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 77420025
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
propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52934099
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 90364313
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-[(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-[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-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123805676
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid (CID 52934562) is 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid is CC(=O)N1c2ccc(-c3cn(CC(=O)O)cn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid?
The InChIKey is HBNAGCAVRLFFJK-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12(2)30-21(29)23-17-7-13(3)25(14(4)26)19-6-5-15(8-16(17)19)18-9-24(11-22-18)10-20(27)28/h5-6,8-9,11-13,17H,7,10H2,1-4H3,(H,23,29)(H,27,28)/t13-,17+/m0/s1.
What are the key properties of 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid?
2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 52934562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).