tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate

C30H40N4O5 — CID 90434708

IUPACtert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N[C@H]2c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3N(C(C)=O)[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C30H40N4O5/c1-19-20(2)34(21(3)35)26-13-12-24(32-14-16-33(17-15-32)29(37)39-30(4,5)6)18-25(26)27(19)31-23-10-8-22(9-11-23)28(36)38-7/h8-13,18-20,27,31H,14-17H2,1-7H3/t19-,20-,27+/m0/s1
InChIKeyFORZKIMYDKVIDZ-OWOAZTCBSA-N
MW536.67 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate (PubChem CID 90434708) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
PubChem CID90434708
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Nametert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N[C@H]2c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3N(C(C)=O)[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C30H40N4O5/c1-19-20(2)34(21(3)35)26-13-12-24(32-14-16-33(17-15-32)29(37)39-30(4,5)6)18-25(26)27(19)31-23-10-8-22(9-11-23)28(36)38-7/h8-13,18-20,27,31H,14-17H2,1-7H3/t19-,20-,27+/m0/s1
InChIKeyFORZKIMYDKVIDZ-OWOAZTCBSA-N
XLogP5.07
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 118660380
tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
CID 163601887
1-[(2S,3R,4R)-6-(4-aminopiperidin-1-yl)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472011
tert-butyl (1R,4R)-5-[(2S,3R,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 118673170
tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
CID 144701819
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl (2R)-4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
CID 90428878
tert-butyl 4-[(2S)-1-acetyl-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]piperidine-1-carboxylate
CID 139326135
tert-butyl 4-[(2S,3R)-1-acetyl-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]piperidine-1-carboxylate
CID 129081311
tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate
CID 163744329
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl N-[1-[(2S,3R,4R)-1-acetyl-4-amino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
CID 118673169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate (CID 90434708) is tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate is COC(=O)c1ccc(N[C@H]2c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3N(C(C)=O)[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
The InChIKey is FORZKIMYDKVIDZ-OWOAZTCBSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-19-20(2)34(21(3)35)26-13-12-24(32-14-16-33(17-15-32)29(37)39-30(4,5)6)18-25(26)27(19)31-23-10-8-22(9-11-23)28(36)38-7/h8-13,18-20,27,31H,14-17H2,1-7H3/t19-,20-,27+/m0/s1.
What are the key properties of tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90434708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).