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

C33H33ClN3O4+ — CID 122457749

IUPACtert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Oc2cc(Cl)c3c(-[n+]4ccccc4)ncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C33H32ClN3O4/c1-33(2,3)41-32(38)36-22-11-13-23(14-12-22)39-24-18-25-26(29-17-21-9-5-6-10-28(21)40-29)20-35-31(30(25)27(34)19-24)37-15-7-4-8-16-37/h4-10,15-20,22-23H,11-14H2,1-3H3/p+1
InChIKeyIREZLGVIRCZCOF-UHFFFAOYSA-O
MW571.10 g/mol
LogP7.79
Rot. Bonds5

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

tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate (PubChem CID 122457749) has the molecular formula C33H33ClN3O4+ and a molecular weight of 571.10 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
PubChem CID122457749
Molecular FormulaC33H33ClN3O4+
Molecular Weight571.10 g/mol
Exact Mass570.22
IUPAC Nametert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Oc2cc(Cl)c3c(-[n+]4ccccc4)ncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C33H32ClN3O4/c1-33(2,3)41-32(38)36-22-11-13-23(14-12-22)39-24-18-25-26(29-17-21-9-5-6-10-28(21)40-29)20-35-31(30(25)27(34)19-24)37-15-7-4-8-16-37/h4-10,15-20,22-23H,11-14H2,1-3H3/p+1
InChIKeyIREZLGVIRCZCOF-UHFFFAOYSA-O
XLogP7.79
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.10
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

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
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
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727
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-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate
CID 71118498
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate (CID 122457749) is tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-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-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Oc2cc(Cl)c3c(-[n+]4ccccc4)ncc(-c4cc5ccccc5o4)c3c2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
The InChIKey is IREZLGVIRCZCOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32ClN3O4/c1-33(2,3)41-32(38)36-22-11-13-23(14-12-22)39-24-18-25-26(29-17-21-9-5-6-10-28(21)40-29)20-35-31(30(25)27(34)19-24)37-15-7-4-8-16-37/h4-10,15-20,22-23H,11-14H2,1-3H3/p+1.
What are the key properties of tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate?
tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate has a molecular weight of 571.10 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 122457749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).