[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

C34H40N3O5+ — CID 145136126

IUPAC[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
SMILESC/C=C\C=C/[NH2+]c1ncc(-c2cc3ccccc3o2)c2cc(OC3CCC(NC(=O)OC(C)(C)C)CC3)cc(OC)c12
InChIInChI=1S/C34H39N3O5/c1-6-7-10-17-35-32-31-26(27(21-36-32)29-18-22-11-8-9-12-28(22)41-29)19-25(20-30(31)39-5)40-24-15-13-23(14-16-24)37-33(38)42-34(2,3)4/h6-12,17-21,23-24H,13-16H2,1-5H3,(H,35,36)(H,37,38)/p+1/b7-6-,17-10-
InChIKeyQVCRGFRAWVPGGL-IVADJXMLSA-O
MW570.71 g/mol
LogP7.16
Rot. Bonds8

About [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

[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 (PubChem CID 145136126) has the molecular formula C34H40N3O5+ and a molecular weight of 570.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145136126
Molecular FormulaC34H40N3O5+
Molecular Weight570.71 g/mol
Exact Mass570.30
IUPAC Name[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
SMILESC/C=C\C=C/[NH2+]c1ncc(-c2cc3ccccc3o2)c2cc(OC3CCC(NC(=O)OC(C)(C)C)CC3)cc(OC)c12
InChIInChI=1S/C34H39N3O5/c1-6-7-10-17-35-32-31-26(27(21-36-32)29-18-22-11-8-9-12-28(22)41-29)19-25(20-30(31)39-5)40-24-15-13-23(14-16-24)37-33(38)42-34(2,3)4/h6-12,17-21,23-24H,13-16H2,1-5H3,(H,35,36)(H,37,38)/p+1/b7-6-,17-10-
InChIKeyQVCRGFRAWVPGGL-IVADJXMLSA-O
XLogP7.16
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 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-[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
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-[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
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
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-[(E)-2-(6-methoxyquinolin-5-yl)ethenyl]cyclohexyl]carbamate
CID 68617905
tert-butyl N-[4-[2-(6-methoxyquinolin-5-yl)ethenyl]cyclohexyl]carbamate
CID 68617908
4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-1-amine
CID 142739735
tert-butyl N-[4-[(2-morpholin-4-yl-4-pyridinyl)oxy]cyclohexyl]carbamate
CID 126674600
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C/C=C\C=C/[NH2+]c1ncc(-c2cc3ccccc3o2)c2cc(OC3CCC(NC(=O)OC(C)(C)C)CC3)cc(OC)c12.
What is the InChIKey of [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?
The InChIKey is QVCRGFRAWVPGGL-IVADJXMLSA-O. The full InChI is InChI=1S/C34H39N3O5/c1-6-7-10-17-35-32-31-26(27(21-36-32)29-18-22-11-8-9-12-28(22)41-29)19-25(20-30(31)39-5)40-24-15-13-23(14-16-24)37-33(38)42-34(2,3)4/h6-12,17-21,23-24H,13-16H2,1-5H3,(H,35,36)(H,37,38)/p+1/b7-6-,17-10-.
What are the key properties of [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?
[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 has a molecular weight of 570.71 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145136126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).