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

C25H28N2O4 — CID 90231398

IUPAC(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C25H28N2O4/c1-13-2-5-17(28)8-19(13)25-9-16-12-27(11-14-3-4-14)22(16)20(25)7-15-6-18(24(30)31)23(29)26-21(15)10-25/h2,5-6,8,14,16,20,22,28H,3-4,7,9-12H2,1H3,(H,26,29)(H,30,31)/t16?,20-,22+,25+/m0/s1
InChIKeyBZYGLPPNKGIRIK-DKLXYEKLSA-N
MW420.51 g/mol
LogP2.85
Rot. Bonds4

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

(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (PubChem CID 90231398) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
PubChem CID90231398
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C25H28N2O4/c1-13-2-5-17(28)8-19(13)25-9-16-12-27(11-14-3-4-14)22(16)20(25)7-15-6-18(24(30)31)23(29)26-21(15)10-25/h2,5-6,8,14,16,20,22,28H,3-4,7,9-12H2,1H3,(H,26,29)(H,30,31)/t16?,20-,22+,25+/m0/s1
InChIKeyBZYGLPPNKGIRIK-DKLXYEKLSA-N
XLogP2.85
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-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 (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (CID 90231398) is (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-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 (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The canonical SMILES for (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The InChIKey is BZYGLPPNKGIRIK-DKLXYEKLSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-13-2-5-17(28)8-19(13)25-9-16-12-27(11-14-3-4-14)22(16)20(25)7-15-6-18(24(30)31)23(29)26-21(15)10-25/h2,5-6,8,14,16,20,22,28H,3-4,7,9-12H2,1H3,(H,26,29)(H,30,31)/t16?,20-,22+,25+/m0/s1.
What are the key properties of (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-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 420.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-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 90231398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).