(6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

C23H22N4O5 — CID 135296988

About (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

(6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (PubChem CID 135296988) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• PubChem CID: 135296988
• Molecular Formula: C23H22N4O5
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.16
• IUPAC Name: (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• SMILES: COc1cc2c(cc1Oc1ncccn1)[C@H]1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C23H22N4O5/c1-23(2)6-5-16-13-10-20(32-22-24-7-4-8-25-22)19(31-3)9-14(13)17-11-18(28)15(21(29)30)12-26(17)27(16)23/h4,7-12,16H,5-6H2,1-3H3,(H,29,30)/t16-/m1/s1
• InChIKey: DPMQEBNLCSDYMV-MRXNPFEDSA-N
• XLogP: 3.37
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The IUPAC name of (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (CID 135296988) is (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

What is the SMILES notation for (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The canonical SMILES for (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is COc1cc2c(cc1Oc1ncccn1)[C@H]1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The InChIKey is DPMQEBNLCSDYMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-23(2)6-5-16-13-10-20(32-22-24-7-4-8-25-22)19(31-3)9-14(13)17-11-18(28)15(21(29)30)12-26(17)27(16)23/h4,7-12,16H,5-6H2,1-3H3,(H,29,30)/t16-/m1/s1.

What are the key properties of (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

(6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135296988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).