tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate

C28H33ClN4O4 — CID 71208468

IUPACtert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C28H33ClN4O4/c1-28(2,3)37-27(36)32-21-12-10-20(11-13-21)31-26(35)30-16-18-17-33(22-7-5-4-6-8-22)24-15-19(29)9-14-23(24)25(18)34/h4-9,14-15,17,20-21H,10-13,16H2,1-3H3,(H,32,36)(H2,30,31,35)
InChIKeyRLSBRAMMLANNNO-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate (PubChem CID 71208468) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate
PubChem CID71208468
Molecular FormulaC28H33ClN4O4
Molecular Weight525.05 g/mol
Exact Mass524.22
IUPAC Nametert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C28H33ClN4O4/c1-28(2,3)37-27(36)32-21-12-10-20(11-13-21)31-26(35)30-16-18-17-33(22-7-5-4-6-8-22)24-15-19(29)9-14-23(24)25(18)34/h4-9,14-15,17,20-21H,10-13,16H2,1-3H3,(H,32,36)(H2,30,31,35)
InChIKeyRLSBRAMMLANNNO-UHFFFAOYSA-N
XLogP5.28
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate (CID 71208468) is tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1.
What is the InChIKey of tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate?
The InChIKey is RLSBRAMMLANNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-28(2,3)37-27(36)32-21-12-10-20(11-13-21)31-26(35)30-16-18-17-33(22-7-5-4-6-8-22)24-15-19(29)9-14-23(24)25(18)34/h4-9,14-15,17,20-21H,10-13,16H2,1-3H3,(H,32,36)(H2,30,31,35).
What are the key properties of tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate has a molecular weight of 525.05 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]cyclohexyl]carbamate is sourced from PubChem (CID 71208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).