tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

C23H30ClN3O3 — CID 56683036

IUPACtert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C23H30ClN3O3/c1-23(2,3)30-22(29)26-14-16-10-8-15(9-11-16)13-25-21(28)18-12-20(24)27-19-7-5-4-6-17(18)19/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyXISDCSOLCBODPO-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56683036) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID56683036
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Nametert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C23H30ClN3O3/c1-23(2,3)30-22(29)26-14-16-10-8-15(9-11-16)13-25-21(28)18-12-20(24)27-19-7-5-4-6-17(18)19/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyXISDCSOLCBODPO-UHFFFAOYSA-N
XLogP4.95
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (CID 56683036) is tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(Cl)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is XISDCSOLCBODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-23(2,3)30-22(29)26-14-16-10-8-15(9-11-16)13-25-21(28)18-12-20(24)27-19-7-5-4-6-17(18)19/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 431.96 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2-chloroquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56683036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).