tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate

C27H38N2O4 — CID 91432731

IUPACtert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate
SMILESCCc1cc2c(cc1C(C)NC(=O)OC(C)(C)C)N(Cc1ccc(O)c(O)c1)CCC2(C)C
InChIInChI=1S/C27H38N2O4/c1-8-19-14-21-22(15-20(19)17(2)28-25(32)33-26(3,4)5)29(12-11-27(21,6)7)16-18-9-10-23(30)24(31)13-18/h9-10,13-15,17,30-31H,8,11-12,16H2,1-7H3,(H,28,32)
InChIKeyCJFLEKYACWOFJQ-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate

tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate (PubChem CID 91432731) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate
PubChem CID91432731
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Nametert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate
SMILESCCc1cc2c(cc1C(C)NC(=O)OC(C)(C)C)N(Cc1ccc(O)c(O)c1)CCC2(C)C
InChIInChI=1S/C27H38N2O4/c1-8-19-14-21-22(15-20(19)17(2)28-25(32)33-26(3,4)5)29(12-11-27(21,6)7)16-18-9-10-23(30)24(31)13-18/h9-10,13-15,17,30-31H,8,11-12,16H2,1-7H3,(H,28,32)
InChIKeyCJFLEKYACWOFJQ-UHFFFAOYSA-N
XLogP5.93
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate with MolForge

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Related Compounds

1-[6-ethyl-1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethanamine
CID 68797130
tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 159323456
3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881562
tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123928269
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propyl-2,3-dihydroindol-5-yl)propanoic acid
CID 170881630
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate (CID 91432731) is tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate is CCc1cc2c(cc1C(C)NC(=O)OC(C)(C)C)N(Cc1ccc(O)c(O)c1)CCC2(C)C.
What is the InChIKey of tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate?
The InChIKey is CJFLEKYACWOFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-8-19-14-21-22(15-20(19)17(2)28-25(32)33-26(3,4)5)29(12-11-27(21,6)7)16-18-9-10-23(30)24(31)13-18/h9-10,13-15,17,30-31H,8,11-12,16H2,1-7H3,(H,28,32).
What are the key properties of tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate?
tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate has a molecular weight of 454.61 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(3,4-dihydroxyphenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethyl]carbamate is sourced from PubChem (CID 91432731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).