4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide

C32H32N4O4 — CID 53362304

IUPAC4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
SMILESCOc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1
InChIInChI=1S/C32H32N4O4/c1-19(20-6-4-3-5-7-20)36-27-17-30-25(16-26(27)35-32(36)34-23-12-14-24(39-2)15-13-23)28(37)18-29(40-30)21-8-10-22(11-9-21)31(33)38/h8-20H,3-7H2,1-2H3,(H2,33,38)(H,34,35)/t19-/m1/s1
InChIKeyZPEAPGPXGIBQMC-LJQANCHMSA-N
MW536.63 g/mol
LogP6.80
Rot. Bonds7

About 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide

4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide (PubChem CID 53362304) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide.

Molecular Properties

Compound Name4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
PubChem CID53362304
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
SMILESCOc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1
InChIInChI=1S/C32H32N4O4/c1-19(20-6-4-3-5-7-20)36-27-17-30-25(16-26(27)35-32(36)34-23-12-14-24(39-2)15-13-23)28(37)18-29(40-30)21-8-10-22(11-9-21)31(33)38/h8-20H,3-7H2,1-2H3,(H2,33,38)(H,34,35)/t19-/m1/s1
InChIKeyZPEAPGPXGIBQMC-LJQANCHMSA-N
XLogP6.80
TPSA112.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The IUPAC name of 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide (CID 53362304) is 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide.
What is the SMILES notation for 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The canonical SMILES for 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide is COc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1.
What is the InChIKey of 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The InChIKey is ZPEAPGPXGIBQMC-LJQANCHMSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-19(20-6-4-3-5-7-20)36-27-17-30-25(16-26(27)35-32(36)34-23-12-14-24(39-2)15-13-23)28(37)18-29(40-30)21-8-10-22(11-9-21)31(33)38/h8-20H,3-7H2,1-2H3,(H2,33,38)(H,34,35)/t19-/m1/s1.
What are the key properties of 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide has a molecular weight of 536.63 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide is sourced from PubChem (CID 53362304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).