tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate

C31H36N4O6 — CID 155219747

IUPACtert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=N/C(=C\C=C(/C)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C)Oc1ccnc2cc(OC)c(OC)cc12
InChIInChI=1S/C31H36N4O6/c1-21(34-28(36)20-35(30(37)41-31(2,3)4)19-22-11-9-8-10-12-22)13-14-29(32-5)40-25-15-16-33-24-18-27(39-7)26(38-6)17-23(24)25/h8-18H,5,19-20H2,1-4,6-7H3,(H,34,36)/b21-13+,29-14+
InChIKeyAXRHCUKFLSBRNV-JCCOHWFUSA-N
MW560.65 g/mol
LogP5.63
Rot. Bonds11

About tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 155219747) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID155219747
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Nametert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=N/C(=C\C=C(/C)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C)Oc1ccnc2cc(OC)c(OC)cc12
InChIInChI=1S/C31H36N4O6/c1-21(34-28(36)20-35(30(37)41-31(2,3)4)19-22-11-9-8-10-12-22)13-14-29(32-5)40-25-15-16-33-24-18-27(39-7)26(38-6)17-23(24)25/h8-18H,5,19-20H2,1-4,6-7H3,(H,34,36)/b21-13+,29-14+
InChIKeyAXRHCUKFLSBRNV-JCCOHWFUSA-N
XLogP5.63
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate (CID 155219747) is tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate is C=N/C(=C\C=C(/C)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C)Oc1ccnc2cc(OC)c(OC)cc12.
What is the InChIKey of tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is AXRHCUKFLSBRNV-JCCOHWFUSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-21(34-28(36)20-35(30(37)41-31(2,3)4)19-22-11-9-8-10-12-22)13-14-29(32-5)40-25-15-16-33-24-18-27(39-7)26(38-6)17-23(24)25/h8-18H,5,19-20H2,1-4,6-7H3,(H,34,36)/b21-13+,29-14+.
What are the key properties of tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 560.65 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-[[(2E,4E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-5-(methylideneamino)penta-2,4-dien-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155219747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).