tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate

C31H36F2N2O4 — CID 140785563

IUPACtert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(CC4CCCCC4)NC(=O)OC(C)(C)C)cc3F)cccc12
InChIInChI=1S/C31H36F2N2O4/c1-5-38-29-23-13-9-12-22(21(23)14-15-34-29)28(36)27-24(32)17-20(18-25(27)33)26(16-19-10-7-6-8-11-19)35-30(37)39-31(2,3)4/h9,12-15,17-19,26H,5-8,10-11,16H2,1-4H3,(H,35,37)
InChIKeyORDBYTKPRWTANV-UHFFFAOYSA-N
MW538.64 g/mol
LogP7.68
Rot. Bonds8

About tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate

tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate (PubChem CID 140785563) has the molecular formula C31H36F2N2O4 and a molecular weight of 538.64 g/mol. Its IUPAC name is tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
PubChem CID140785563
Molecular FormulaC31H36F2N2O4
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Nametert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(CC4CCCCC4)NC(=O)OC(C)(C)C)cc3F)cccc12
InChIInChI=1S/C31H36F2N2O4/c1-5-38-29-23-13-9-12-22(21(23)14-15-34-29)28(36)27-24(32)17-20(18-25(27)33)26(16-19-10-7-6-8-11-19)35-30(37)39-31(2,3)4/h9,12-15,17-19,26H,5-8,10-11,16H2,1-4H3,(H,35,37)
InChIKeyORDBYTKPRWTANV-UHFFFAOYSA-N
XLogP7.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
CID 118326230
tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
CID 140785477
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
N-cyclopentyl-1-ethoxyisoquinolin-5-amine
CID 82572606
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 141261361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate (CID 140785563) is tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate is CCOc1nccc2c(C(=O)c3c(F)cc(C(CC4CCCCC4)NC(=O)OC(C)(C)C)cc3F)cccc12.
What is the InChIKey of tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate?
The InChIKey is ORDBYTKPRWTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O4/c1-5-38-29-23-13-9-12-22(21(23)14-15-34-29)28(36)27-24(32)17-20(18-25(27)33)26(16-19-10-7-6-8-11-19)35-30(37)39-31(2,3)4/h9,12-15,17-19,26H,5-8,10-11,16H2,1-4H3,(H,35,37).
What are the key properties of tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate?
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate has a molecular weight of 538.64 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate is sourced from PubChem (CID 140785563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).