2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

C35H36N2O7 — CID 3045421

IUPAC2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)c1ccccc1C(=O)c1ccc(O)cc1
InChIInChI=1S/C21H26N2O3.C14H10O4/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-8,15H,(H,17,18)/t18-,20+,21+;/m1./s1
InChIKeyXKXCQCBOHAPNEP-YAFGAGFVSA-N
MW596.68 g/mol
LogP5.27
Rot. Bonds5

About 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (PubChem CID 3045421) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.

Molecular Properties

Compound Name2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
PubChem CID3045421
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Name2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)c1ccccc1C(=O)c1ccc(O)cc1
InChIInChI=1S/C21H26N2O3.C14H10O4/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-8,15H,(H,17,18)/t18-,20+,21+;/m1./s1
InChIKeyXKXCQCBOHAPNEP-YAFGAGFVSA-N
XLogP5.27
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The IUPAC name of 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (CID 3045421) is 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.
What is the SMILES notation for 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The canonical SMILES for 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)c1ccccc1C(=O)c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The InChIKey is XKXCQCBOHAPNEP-YAFGAGFVSA-N. The full InChI is InChI=1S/C21H26N2O3.C14H10O4/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-8,15H,(H,17,18)/t18-,20+,21+;/m1./s1.
What are the key properties of 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybenzoyl)benzoic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 3045421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).