1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C34H33N3O4 — CID 118027207

IUPAC1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCOc1ncc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c(C(OC(C)(C)C)C(C)=O)c(C)cc3c2)cn1
InChIInChI=1S/C34H33N3O4/c1-19-15-23-16-22(24-17-36-33(39-6)37-18-24)7-8-25(23)30(28(19)32(20(2)38)41-34(3,4)5)26-9-10-27-29-21(12-14-40-27)11-13-35-31(26)29/h7-11,13,15-18,32H,12,14H2,1-6H3
InChIKeyLSCQUMPFIBEITK-UHFFFAOYSA-N
MW547.66 g/mol
LogP7.21
Rot. Bonds6

About 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 118027207) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID118027207
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Name1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCOc1ncc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c(C(OC(C)(C)C)C(C)=O)c(C)cc3c2)cn1
InChIInChI=1S/C34H33N3O4/c1-19-15-23-16-22(24-17-36-33(39-6)37-18-24)7-8-25(23)30(28(19)32(20(2)38)41-34(3,4)5)26-9-10-27-29-21(12-14-40-27)11-13-35-31(26)29/h7-11,13,15-18,32H,12,14H2,1-6H3
InChIKeyLSCQUMPFIBEITK-UHFFFAOYSA-N
XLogP7.21
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 118027207) is 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is COc1ncc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c(C(OC(C)(C)C)C(C)=O)c(C)cc3c2)cn1.
What is the InChIKey of 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is LSCQUMPFIBEITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-19-15-23-16-22(24-17-36-33(39-6)37-18-24)7-8-25(23)30(28(19)32(20(2)38)41-34(3,4)5)26-9-10-27-29-21(12-14-40-27)11-13-35-31(26)29/h7-11,13,15-18,32H,12,14H2,1-6H3.
What are the key properties of 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 547.66 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 118027207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).