(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid

C23H26N2O5 — CID 90231387

IUPAC(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)O)cc4C[C@@]2(O)[C@H]2C(CN2C)C3)c1
InChIInChI=1S/C23H26N2O5/c1-12-4-5-15(30-3)7-17(12)22-8-14-11-25(2)19(14)23(22,29)9-13-6-16(21(27)28)20(26)24-18(13)10-22/h4-7,14,19,29H,8-11H2,1-3H3,(H,24,26)(H,27,28)/t14?,19-,22-,23-/m1/s1
InChIKeyJLWNMICQPOAIPS-UDPIBJFISA-N
MW410.47 g/mol
LogP1.49
Rot. Bonds3

About (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid

(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (PubChem CID 90231387) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
PubChem CID90231387
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)O)cc4C[C@@]2(O)[C@H]2C(CN2C)C3)c1
InChIInChI=1S/C23H26N2O5/c1-12-4-5-15(30-3)7-17(12)22-8-14-11-25(2)19(14)23(22,29)9-13-6-16(21(27)28)20(26)24-18(13)10-22/h4-7,14,19,29H,8-11H2,1-3H3,(H,24,26)(H,27,28)/t14?,19-,22-,23-/m1/s1
InChIKeyJLWNMICQPOAIPS-UDPIBJFISA-N
XLogP1.49
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (CID 90231387) is (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid.
What is the SMILES notation for (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The canonical SMILES for (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid is COc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)O)cc4C[C@@]2(O)[C@H]2C(CN2C)C3)c1.
What is the InChIKey of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The InChIKey is JLWNMICQPOAIPS-UDPIBJFISA-N. The full InChI is InChI=1S/C23H26N2O5/c1-12-4-5-15(30-3)7-17(12)22-8-14-11-25(2)19(14)23(22,29)9-13-6-16(21(27)28)20(26)24-18(13)10-22/h4-7,14,19,29H,8-11H2,1-3H3,(H,24,26)(H,27,28)/t14?,19-,22-,23-/m1/s1.
What are the key properties of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid is sourced from PubChem (CID 90231387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).