2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid

C34H25N3O3 — CID 123272117

IUPAC2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C34H25N3O3/c1-20-15-24-16-23(25-18-36-34(37-19-25)22-5-3-2-4-6-22)7-8-26(24)32(28(20)17-30(38)39)27-9-10-29-31-21(12-14-40-29)11-13-35-33(27)31/h2-11,13,15-16,18-19H,12,14,17H2,1H3,(H,38,39)
InChIKeyBSHJJJMRLIMJQP-UHFFFAOYSA-N
MW523.59 g/mol
LogP7.05
Rot. Bonds5

About 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid

2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid (PubChem CID 123272117) has the molecular formula C34H25N3O3 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
PubChem CID123272117
Molecular FormulaC34H25N3O3
Molecular Weight523.59 g/mol
Exact Mass523.19
IUPAC Name2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C34H25N3O3/c1-20-15-24-16-23(25-18-36-34(37-19-25)22-5-3-2-4-6-22)7-8-26(24)32(28(20)17-30(38)39)27-9-10-29-31-21(12-14-40-29)11-13-35-33(27)31/h2-11,13,15-16,18-19H,12,14,17H2,1H3,(H,38,39)
InChIKeyBSHJJJMRLIMJQP-UHFFFAOYSA-N
XLogP7.05
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid (CID 123272117) is 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid is Cc1cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The InChIKey is BSHJJJMRLIMJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O3/c1-20-15-24-16-23(25-18-36-34(37-19-25)22-5-3-2-4-6-22)7-8-26(24)32(28(20)17-30(38)39)27-9-10-29-31-21(12-14-40-29)11-13-35-33(27)31/h2-11,13,15-16,18-19H,12,14,17H2,1H3,(H,38,39).
What are the key properties of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid has a molecular weight of 523.59 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 123272117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).