N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide

C29H33N3O6 — CID 101042308

IUPACN-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide
SMILESO=C1OC(c2ccccc2)C(C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H33N3O6/c33-27(31(21-14-8-3-9-15-21)29(35)30-20-12-6-2-7-13-20)25-23-17-16-22(32(36)37)18-24(23)28(34)38-26(25)19-10-4-1-5-11-19/h1,4-5,10-11,16-18,20-21,25-26H,2-3,6-9,12-15H2,(H,30,35)
InChIKeyUHEMQUBYJWJZIP-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.79
Rot. Bonds5

About N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide

N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide (PubChem CID 101042308) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide
PubChem CID101042308
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC NameN-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide
SMILESO=C1OC(c2ccccc2)C(C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H33N3O6/c33-27(31(21-14-8-3-9-15-21)29(35)30-20-12-6-2-7-13-20)25-23-17-16-22(32(36)37)18-24(23)28(34)38-26(25)19-10-4-1-5-11-19/h1,4-5,10-11,16-18,20-21,25-26H,2-3,6-9,12-15H2,(H,30,35)
InChIKeyUHEMQUBYJWJZIP-UHFFFAOYSA-N
XLogP5.79
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide?
The IUPAC name of N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide (CID 101042308) is N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide?
The canonical SMILES for N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide is O=C1OC(c2ccccc2)C(C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide?
The InChIKey is UHEMQUBYJWJZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c33-27(31(21-14-8-3-9-15-21)29(35)30-20-12-6-2-7-13-20)25-23-17-16-22(32(36)37)18-24(23)28(34)38-26(25)19-10-4-1-5-11-19/h1,4-5,10-11,16-18,20-21,25-26H,2-3,6-9,12-15H2,(H,30,35).
What are the key properties of N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide?
N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxamide is sourced from PubChem (CID 101042308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).