tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate

C24H32N4O5 — CID 52934788

IUPACtert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cn(C(=O)OC(C)(C)C)cn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H32N4O5/c1-14(2)32-22(30)26-19-10-15(3)28(16(4)29)21-9-8-17(11-18(19)21)20-12-27(13-25-20)23(31)33-24(5,6)7/h8-9,11-15,19H,10H2,1-7H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyTYORAWPCZCHFHH-HNAYVOBHSA-N
MW456.54 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate

tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate (PubChem CID 52934788) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate
PubChem CID52934788
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Nametert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cn(C(=O)OC(C)(C)C)cn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H32N4O5/c1-14(2)32-22(30)26-19-10-15(3)28(16(4)29)21-9-8-17(11-18(19)21)20-12-27(13-25-20)23(31)33-24(5,6)7/h8-9,11-15,19H,10H2,1-7H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyTYORAWPCZCHFHH-HNAYVOBHSA-N
XLogP4.65
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52934099
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-[(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
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-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-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141767
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 tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate is CC(=O)N1c2ccc(-c3cn(C(=O)OC(C)(C)C)cn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate?
The InChIKey is TYORAWPCZCHFHH-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-14(2)32-22(30)26-19-10-15(3)28(16(4)29)21-9-8-17(11-18(19)21)20-12-27(13-25-20)23(31)33-24(5,6)7/h8-9,11-15,19H,10H2,1-7H3,(H,26,30)/t15-,19+/m0/s1.
What are the key properties of tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate?
tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate is sourced from PubChem (CID 52934788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).