2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid

C38H33N3O4 — CID 123823272

IUPAC2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3ccc(-c4cncnc4)cc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C38H33N3O4/c1-22-15-27-16-26(23-5-7-24(8-6-23)28-19-39-21-40-20-28)9-10-29(27)35(30(22)17-33(42)43)36-32(45-38(2,3)4)18-31-34-25(12-14-44-31)11-13-41-37(34)36/h5-11,13,15-16,18-21H,12,14,17H2,1-4H3,(H,42,43)
InChIKeyLWMSTPGWLNXAMC-UHFFFAOYSA-N
MW595.70 g/mol
LogP8.23
Rot. Bonds6

About 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid

2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid (PubChem CID 123823272) has the molecular formula C38H33N3O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid
PubChem CID123823272
Molecular FormulaC38H33N3O4
Molecular Weight595.70 g/mol
Exact Mass595.25
IUPAC Name2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3ccc(-c4cncnc4)cc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C38H33N3O4/c1-22-15-27-16-26(23-5-7-24(8-6-23)28-19-39-21-40-20-28)9-10-29(27)35(30(22)17-33(42)43)36-32(45-38(2,3)4)18-31-34-25(12-14-44-31)11-13-41-37(34)36/h5-11,13,15-16,18-21H,12,14,17H2,1-4H3,(H,42,43)
InChIKeyLWMSTPGWLNXAMC-UHFFFAOYSA-N
XLogP8.23
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid (CID 123823272) is 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid is Cc1cc2cc(-c3ccc(-c4cncnc4)cc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid?
The InChIKey is LWMSTPGWLNXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O4/c1-22-15-27-16-26(23-5-7-24(8-6-23)28-19-39-21-40-20-28)9-10-29(27)35(30(22)17-33(42)43)36-32(45-38(2,3)4)18-31-34-25(12-14-44-31)11-13-41-37(34)36/h5-11,13,15-16,18-21H,12,14,17H2,1-4H3,(H,42,43).
What are the key properties of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid?
2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid has a molecular weight of 595.70 g/mol, XLogP of 8.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 123823272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).