(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C36H52N2O7 — CID 130433993

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CC3CCCCC3N1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C36H52N2O7/c1-35(2)24-15-16-36(35,3)30(20-24)45-34(44)26-19-23-11-7-8-12-25(23)38(26)33(43)31(22-9-5-4-6-10-22)37-32(42)29(41)18-21-13-14-27(39)28(40)17-21/h13-14,17,22-26,29-31,39-41H,4-12,15-16,18-20H2,1-3H3,(H,37,42)
InChIKeyGDGFQBQCCSURGP-UHFFFAOYSA-N
MW624.82 g/mol
LogP4.98
Rot. Bonds8

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 130433993) has the molecular formula C36H52N2O7 and a molecular weight of 624.82 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID130433993
Molecular FormulaC36H52N2O7
Molecular Weight624.82 g/mol
Exact Mass624.38
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CC3CCCCC3N1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C36H52N2O7/c1-35(2)24-15-16-36(35,3)30(20-24)45-34(44)26-19-23-11-7-8-12-25(23)38(26)33(43)31(22-9-5-4-6-10-22)37-32(42)29(41)18-21-13-14-27(39)28(40)17-21/h13-14,17,22-26,29-31,39-41H,4-12,15-16,18-20H2,1-3H3,(H,37,42)
InChIKeyGDGFQBQCCSURGP-UHFFFAOYSA-N
XLogP4.98
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.82
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 130433993) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CC3CCCCC3N1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is GDGFQBQCCSURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O7/c1-35(2)24-15-16-36(35,3)30(20-24)45-34(44)26-19-23-11-7-8-12-25(23)38(26)33(43)31(22-9-5-4-6-10-22)37-32(42)29(41)18-21-13-14-27(39)28(40)17-21/h13-14,17,22-26,29-31,39-41H,4-12,15-16,18-20H2,1-3H3,(H,37,42).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 624.82 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 130433993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).