tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate

C29H32N2O5 — CID 122457465

IUPACtert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate
SMILESCOc1cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C29H32N2O5/c1-29(2,3)36-28(32)31-19-9-11-20(12-10-19)34-21-14-22-23(26(15-21)33-4)16-30-17-24(22)27-13-18-7-5-6-8-25(18)35-27/h5-8,13-17,19-20H,9-12H2,1-4H3,(H,31,32)
InChIKeyWWBCTBDTUDGJGQ-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.87
Rot. Bonds5

About tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate

tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate (PubChem CID 122457465) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate
PubChem CID122457465
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Nametert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate
SMILESCOc1cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C29H32N2O5/c1-29(2,3)36-28(32)31-19-9-11-20(12-10-19)34-21-14-22-23(26(15-21)33-4)16-30-17-24(22)27-13-18-7-5-6-8-25(18)35-27/h5-8,13-17,19-20H,9-12H2,1-4H3,(H,31,32)
InChIKeyWWBCTBDTUDGJGQ-UHFFFAOYSA-N
XLogP6.87
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
CID 122457713
[4-(1-benzofuran-2-yl)-8-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyisoquinolin-1-yl]-[(1Z,3Z)-penta-1,3-dienyl]azanium
CID 145136126
tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate
CID 163532019
tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
CID 122457749
tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
CID 51116269
4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate
CID 161451912
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)
CID 160528767
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate (CID 122457465) is tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate is COc1cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cncc12.
What is the InChIKey of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate?
The InChIKey is WWBCTBDTUDGJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-29(2,3)36-28(32)31-19-9-11-20(12-10-19)34-21-14-22-23(26(15-21)33-4)16-30-17-24(22)27-13-18-7-5-6-8-25(18)35-27/h5-8,13-17,19-20H,9-12H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate?
tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate has a molecular weight of 488.58 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 122457465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).