1-[3,7-dimethyl-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

C30H31NO3 — CID 118027183

IUPAC1-[3,7-dimethyl-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
SMILESCC(=O)C(OC(C)(C)C)c1c(C)cc2ccc(C)cc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H31NO3/c1-17-7-8-21-16-18(2)25(29(19(3)32)34-30(4,5)6)27(23(21)15-17)22-9-10-24-26-20(12-14-33-24)11-13-31-28(22)26/h7-11,13,15-16,29H,12,14H2,1-6H3
InChIKeyCYTLUUWIMINQIV-UHFFFAOYSA-N
MW453.58 g/mol
LogP7.05
Rot. Bonds4

About 1-[3,7-dimethyl-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-[3,7-dimethyl-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 118027183) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[3,7-dimethyl-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-[3,7-dimethyl-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 CID118027183
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name1-[3,7-dimethyl-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
SMILESCC(=O)C(OC(C)(C)C)c1c(C)cc2ccc(C)cc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H31NO3/c1-17-7-8-21-16-18(2)25(29(19(3)32)34-30(4,5)6)27(23(21)15-17)22-9-10-24-26-20(12-14-33-24)11-13-31-28(22)26/h7-11,13,15-16,29H,12,14H2,1-6H3
InChIKeyCYTLUUWIMINQIV-UHFFFAOYSA-N
XLogP7.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3,7-dimethyl-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,7-dimethyl-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-[3,7-dimethyl-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 118027183) is 1-[3,7-dimethyl-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-[3,7-dimethyl-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-[3,7-dimethyl-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 CC(=O)C(OC(C)(C)C)c1c(C)cc2ccc(C)cc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of 1-[3,7-dimethyl-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 CYTLUUWIMINQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-17-7-8-21-16-18(2)25(29(19(3)32)34-30(4,5)6)27(23(21)15-17)22-9-10-24-26-20(12-14-33-24)11-13-31-28(22)26/h7-11,13,15-16,29H,12,14H2,1-6H3.
What are the key properties of 1-[3,7-dimethyl-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-[3,7-dimethyl-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 453.58 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,7-dimethyl-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 118027183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).