tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate

C32H44N2O3 — CID 90776934

IUPACtert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate
SMILESCCCCCCc1c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C32H44N2O3/c1-7-8-9-13-16-26-27-20-25(36-22-24-14-11-10-12-15-24)17-18-29(27)34-30(19-23(2)3)28(26)21-33-31(35)37-32(4,5)6/h10-12,14-15,17-18,20,23H,7-9,13,16,19,21-22H2,1-6H3,(H,33,35)
InChIKeyZTYQPBPUUVQUAV-UHFFFAOYSA-N
MW504.72 g/mol
LogP8.16
Rot. Bonds12

About tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate

tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate (PubChem CID 90776934) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate
PubChem CID90776934
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Nametert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate
SMILESCCCCCCc1c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C32H44N2O3/c1-7-8-9-13-16-26-27-20-25(36-22-24-14-11-10-12-15-24)17-18-29(27)34-30(19-23(2)3)28(26)21-33-31(35)37-32(4,5)6/h10-12,14-15,17-18,20,23H,7-9,13,16,19,21-22H2,1-6H3,(H,33,35)
InChIKeyZTYQPBPUUVQUAV-UHFFFAOYSA-N
XLogP8.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate with MolForge

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Related Compounds

2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione
CID 68829911
[4-butyl-6-hydroxy-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68830103
ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate
CID 51051512
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58172045
tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate
CID 69153424
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate
CID 87715973
(E)-3-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]prop-2-enoic acid
CID 68828211
tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate
CID 68830308
tert-butyl N-[2-(6-phenylmethoxy-1H-indol-3-yl)ethyl]carbamate
CID 21071678
4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 69446450
tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
CID 90764100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate (CID 90776934) is tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate is CCCCCCc1c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate?
The InChIKey is ZTYQPBPUUVQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-7-8-9-13-16-26-27-20-25(36-22-24-14-11-10-12-15-24)17-18-29(27)34-30(19-23(2)3)28(26)21-33-31(35)37-32(4,5)6/h10-12,14-15,17-18,20,23H,7-9,13,16,19,21-22H2,1-6H3,(H,33,35).
What are the key properties of tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate has a molecular weight of 504.72 g/mol, XLogP of 8.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 90776934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).