(5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid

C22H26N2O6 — CID 134568020

IUPAC(5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid
SMILESCC1C=CC(COc2c3n4c(c(C(=O)O)c2=O)COC[C@H]4CN(C(C)C)C3=O)=CC1
InChIInChI=1S/C22H26N2O6/c1-12(2)23-8-15-10-29-11-16-17(22(27)28)19(25)20(18(21(23)26)24(15)16)30-9-14-6-4-13(3)5-7-14/h4,6-7,12-13,15H,5,8-11H2,1-3H3,(H,27,28)/t13?,15-/m1/s1
InChIKeyQZGOCIXZABJELC-AWKYBWMHSA-N
MW414.46 g/mol
LogP2.38
Rot. Bonds5

About (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid

(5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid (PubChem CID 134568020) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid.

Molecular Properties

Compound Name(5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid
PubChem CID134568020
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid
SMILESCC1C=CC(COc2c3n4c(c(C(=O)O)c2=O)COC[C@H]4CN(C(C)C)C3=O)=CC1
InChIInChI=1S/C22H26N2O6/c1-12(2)23-8-15-10-29-11-16-17(22(27)28)19(25)20(18(21(23)26)24(15)16)30-9-14-6-4-13(3)5-7-14/h4,6-7,12-13,15H,5,8-11H2,1-3H3,(H,27,28)/t13?,15-/m1/s1
InChIKeyQZGOCIXZABJELC-AWKYBWMHSA-N
XLogP2.38
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid?
The IUPAC name of (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid (CID 134568020) is (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid.
What is the SMILES notation for (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid?
The canonical SMILES for (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid is CC1C=CC(COc2c3n4c(c(C(=O)O)c2=O)COC[C@H]4CN(C(C)C)C3=O)=CC1.
What is the InChIKey of (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid?
The InChIKey is QZGOCIXZABJELC-AWKYBWMHSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-12(2)23-8-15-10-29-11-16-17(22(27)28)19(25)20(18(21(23)26)24(15)16)30-9-14-6-4-13(3)5-7-14/h4,6-7,12-13,15H,5,8-11H2,1-3H3,(H,27,28)/t13?,15-/m1/s1.
What are the key properties of (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid?
(5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]-8,11-dioxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxylic acid is sourced from PubChem (CID 134568020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).