2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one

C24H27NO2 — CID 165037360

IUPAC2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one
SMILESCC(C)C(=O)C1Cc2ccccc2C2=C(c3ccccc31)C(C)(C)N(C)O2
InChIInChI=1S/C24H27NO2/c1-15(2)22(26)20-14-16-10-6-7-11-17(16)23-21(24(3,4)25(5)27-23)19-13-9-8-12-18(19)20/h6-13,15,20H,14H2,1-5H3
InChIKeyWQRUHQZEPISKOY-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.08
Rot. Bonds2

About 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one

2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one (PubChem CID 165037360) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one
PubChem CID165037360
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one
SMILESCC(C)C(=O)C1Cc2ccccc2C2=C(c3ccccc31)C(C)(C)N(C)O2
InChIInChI=1S/C24H27NO2/c1-15(2)22(26)20-14-16-10-6-7-11-17(16)23-21(24(3,4)25(5)27-23)19-13-9-8-12-18(19)20/h6-13,15,20H,14H2,1-5H3
InChIKeyWQRUHQZEPISKOY-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one (CID 165037360) is 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one is CC(C)C(=O)C1Cc2ccccc2C2=C(c3ccccc31)C(C)(C)N(C)O2.
What is the InChIKey of 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one?
The InChIKey is WQRUHQZEPISKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-15(2)22(26)20-14-16-10-6-7-11-17(16)23-21(24(3,4)25(5)27-23)19-13-9-8-12-18(19)20/h6-13,15,20H,14H2,1-5H3.
What are the key properties of 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one?
2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one has a molecular weight of 361.49 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,5,5-trimethyl-3-oxa-4-azatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)propan-1-one is sourced from PubChem (CID 165037360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).