6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one

C30H25N3O4 — CID 123583310

IUPAC6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one
SMILESCOc1[nH]c(=O)ncc1-c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(CC(C)=O)c(C)cc2c1
InChIInChI=1S/C30H25N3O4/c1-16-12-20-14-19(24-15-32-30(35)33-29(24)36-3)4-5-21(20)27(23(16)13-17(2)34)22-6-7-25-26-18(9-11-37-25)8-10-31-28(22)26/h4-8,10,12,14-15H,9,11,13H2,1-3H3,(H,32,33,35)
InChIKeyAATCWRDZJBSIEM-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.19
Rot. Bonds5

About 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one

6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one (PubChem CID 123583310) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one
PubChem CID123583310
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one
SMILESCOc1[nH]c(=O)ncc1-c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(CC(C)=O)c(C)cc2c1
InChIInChI=1S/C30H25N3O4/c1-16-12-20-14-19(24-15-32-30(35)33-29(24)36-3)4-5-21(20)27(23(16)13-17(2)34)22-6-7-25-26-18(9-11-37-25)8-10-31-28(22)26/h4-8,10,12,14-15H,9,11,13H2,1-3H3,(H,32,33,35)
InChIKeyAATCWRDZJBSIEM-UHFFFAOYSA-N
XLogP5.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one?
The IUPAC name of 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one (CID 123583310) is 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one is COc1[nH]c(=O)ncc1-c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(CC(C)=O)c(C)cc2c1.
What is the InChIKey of 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one?
The InChIKey is AATCWRDZJBSIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-16-12-20-14-19(24-15-32-30(35)33-29(24)36-3)4-5-21(20)27(23(16)13-17(2)34)22-6-7-25-26-18(9-11-37-25)8-10-31-28(22)26/h4-8,10,12,14-15H,9,11,13H2,1-3H3,(H,32,33,35).
What are the key properties of 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one?
6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one has a molecular weight of 491.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 123583310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).