(2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate

C35H28N4O4 — CID 5053129

IUPAC(2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCc1ccc2cccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)Oc5cccc6ccc(C)nc56)cc4)cc3)c2n1
InChIInChI=1S/C35H28N4O4/c1-22-9-15-26-5-3-7-30(32(26)36-22)42-34(40)38-28-17-11-24(12-18-28)21-25-13-19-29(20-14-25)39-35(41)43-31-8-4-6-27-16-10-23(2)37-33(27)31/h3-20H,21H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyYGILFYYQRIDVOC-UHFFFAOYSA-N
MW568.63 g/mol
LogP8.21
Rot. Bonds6

About (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate

(2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 5053129) has the molecular formula C35H28N4O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID5053129
Molecular FormulaC35H28N4O4
Molecular Weight568.63 g/mol
Exact Mass568.21
IUPAC Name(2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCc1ccc2cccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)Oc5cccc6ccc(C)nc56)cc4)cc3)c2n1
InChIInChI=1S/C35H28N4O4/c1-22-9-15-26-5-3-7-30(32(26)36-22)42-34(40)38-28-17-11-24(12-18-28)21-25-13-19-29(20-14-25)39-35(41)43-31-8-4-6-27-16-10-23(2)37-33(27)31/h3-20H,21H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyYGILFYYQRIDVOC-UHFFFAOYSA-N
XLogP8.21
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 5053129) is (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate is Cc1ccc2cccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)Oc5cccc6ccc(C)nc56)cc4)cc3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is YGILFYYQRIDVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O4/c1-22-9-15-26-5-3-7-30(32(26)36-22)42-34(40)38-28-17-11-24(12-18-28)21-25-13-19-29(20-14-25)39-35(41)43-31-8-4-6-27-16-10-23(2)37-33(27)31/h3-20H,21H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
(2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 568.63 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) N-[4-[[4-[(2-methylquinolin-8-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 5053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).