5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one

C19H24N2O2 — CID 90671094

IUPAC5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one
SMILESCc1cc(=O)n2c(C)cc3c(OCCCCN(C)C)ccc1c32
InChIInChI=1S/C19H24N2O2/c1-13-11-18(22)21-14(2)12-16-17(8-7-15(13)19(16)21)23-10-6-5-9-20(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyIBVBSSROHPMJKF-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.23
Rot. Bonds6

About 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one

5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one (PubChem CID 90671094) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one.

Molecular Properties

Compound Name5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one
PubChem CID90671094
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one
SMILESCc1cc(=O)n2c(C)cc3c(OCCCCN(C)C)ccc1c32
InChIInChI=1S/C19H24N2O2/c1-13-11-18(22)21-14(2)12-16-17(8-7-15(13)19(16)21)23-10-6-5-9-20(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyIBVBSSROHPMJKF-UHFFFAOYSA-N
XLogP3.23
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one?
The IUPAC name of 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one (CID 90671094) is 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one.
What is the SMILES notation for 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one?
The canonical SMILES for 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one is Cc1cc(=O)n2c(C)cc3c(OCCCCN(C)C)ccc1c32.
What is the InChIKey of 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one?
The InChIKey is IBVBSSROHPMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-13-11-18(22)21-14(2)12-16-17(8-7-15(13)19(16)21)23-10-6-5-9-20(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one?
5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one has a molecular weight of 312.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)butoxy]-2,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-11-one is sourced from PubChem (CID 90671094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).