6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid

C34H36N4O12 — CID 170857979

IUPAC6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid
SMILESCC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(CN(CCCCCC(=O)O)C(=O)OCc3ccc([N+](=O)[O-])o3)c12
InChIInChI=1S/C34H36N4O12/c1-6-10-23-25(45-2)14-13-24-30(32(41)21-17-26(46-3)33(48-5)27(18-21)47-4)35-37(31(23)24)20-36(16-9-7-8-11-29(39)40)34(42)49-19-22-12-15-28(50-22)38(43)44/h12-15,17-18H,7-9,11,16,19-20H2,1-5H3,(H,39,40)
InChIKeyPRTRJXFRLVPQAJ-UHFFFAOYSA-N
MW692.68 g/mol
LogP5.42
Rot. Bonds17

About 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid

6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid (PubChem CID 170857979) has the molecular formula C34H36N4O12 and a molecular weight of 692.68 g/mol. Its IUPAC name is 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid
PubChem CID170857979
Molecular FormulaC34H36N4O12
Molecular Weight692.68 g/mol
Exact Mass692.23
IUPAC Name6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid
SMILESCC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(CN(CCCCCC(=O)O)C(=O)OCc3ccc([N+](=O)[O-])o3)c12
InChIInChI=1S/C34H36N4O12/c1-6-10-23-25(45-2)14-13-24-30(32(41)21-17-26(46-3)33(48-5)27(18-21)47-4)35-37(31(23)24)20-36(16-9-7-8-11-29(39)40)34(42)49-19-22-12-15-28(50-22)38(43)44/h12-15,17-18H,7-9,11,16,19-20H2,1-5H3,(H,39,40)
InChIKeyPRTRJXFRLVPQAJ-UHFFFAOYSA-N
XLogP5.42
TPSA194.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid (CID 170857979) is 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid is CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(CN(CCCCCC(=O)O)C(=O)OCc3ccc([N+](=O)[O-])o3)c12.
What is the InChIKey of 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid?
The InChIKey is PRTRJXFRLVPQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O12/c1-6-10-23-25(45-2)14-13-24-30(32(41)21-17-26(46-3)33(48-5)27(18-21)47-4)35-37(31(23)24)20-36(16-9-7-8-11-29(39)40)34(42)49-19-22-12-15-28(50-22)38(43)44/h12-15,17-18H,7-9,11,16,19-20H2,1-5H3,(H,39,40).
What are the key properties of 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid?
6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid has a molecular weight of 692.68 g/mol, XLogP of 5.42, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl-[(5-nitrofuran-2-yl)methoxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 170857979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).