tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate

C34H36N3O5+ — CID 122457713

IUPACtert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
SMILESCOc1cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cnc(-[n+]3ccccc3)c12
InChIInChI=1S/C34H35N3O5/c1-34(2,3)42-33(38)36-23-12-14-24(15-13-23)40-25-19-26-27(29-18-22-10-6-7-11-28(22)41-29)21-35-32(31(26)30(20-25)39-4)37-16-8-5-9-17-37/h5-11,16-21,23-24H,12-15H2,1-4H3/p+1
InChIKeyIHKBAFNGUVIFTF-UHFFFAOYSA-O
MW566.68 g/mol
LogP7.15
Rot. Bonds6

About tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate

tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate (PubChem CID 122457713) has the molecular formula C34H36N3O5+ and a molecular weight of 566.68 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
PubChem CID122457713
Molecular FormulaC34H36N3O5+
Molecular Weight566.68 g/mol
Exact Mass566.26
IUPAC Nametert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
SMILESCOc1cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cnc(-[n+]3ccccc3)c12
InChIInChI=1S/C34H35N3O5/c1-34(2,3)42-33(38)36-23-12-14-24(15-13-23)40-25-19-26-27(29-18-22-10-6-7-11-28(22)41-29)21-35-32(31(26)30(20-25)39-4)37-16-8-5-9-17-37/h5-11,16-21,23-24H,12-15H2,1-4H3/p+1
InChIKeyIHKBAFNGUVIFTF-UHFFFAOYSA-O
XLogP7.15
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate
CID 122457465
[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-[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 N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate
CID 165167199
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-1-amine
CID 142739735
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
tert-butyl N-[4-[2-(2-trimethylsilylethoxymethoxy)anilino]cyclohexyl]carbamate
CID 164539784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate (CID 122457713) is tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate is COc1cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cnc(-[n+]3ccccc3)c12.
What is the InChIKey of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
The InChIKey is IHKBAFNGUVIFTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35N3O5/c1-34(2,3)42-33(38)36-23-12-14-24(15-13-23)40-25-19-26-27(29-18-22-10-6-7-11-28(22)41-29)21-35-32(31(26)30(20-25)39-4)37-16-8-5-9-17-37/h5-11,16-21,23-24H,12-15H2,1-4H3/p+1.
What are the key properties of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate has a molecular weight of 566.68 g/mol, XLogP of 7.15, 6 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-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 122457713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).