4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C20H24N2O — CID 16721066

IUPAC4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCN(C)CCCNc1cccc2c1C(=O)c1ccccc1CC2
InChIInChI=1S/C20H24N2O/c1-22(2)14-6-13-21-18-10-5-8-16-12-11-15-7-3-4-9-17(15)20(23)19(16)18/h3-5,7-10,21H,6,11-14H2,1-2H3
InChIKeyKKMNNQFWYPCDFW-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.38
Rot. Bonds5

About 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 16721066) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID16721066
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCN(C)CCCNc1cccc2c1C(=O)c1ccccc1CC2
InChIInChI=1S/C20H24N2O/c1-22(2)14-6-13-21-18-10-5-8-16-12-11-15-7-3-4-9-17(15)20(23)19(16)18/h3-5,7-10,21H,6,11-14H2,1-2H3
InChIKeyKKMNNQFWYPCDFW-UHFFFAOYSA-N
XLogP3.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 16721066) is 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is CN(C)CCCNc1cccc2c1C(=O)c1ccccc1CC2.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is KKMNNQFWYPCDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-22(2)14-6-13-21-18-10-5-8-16-12-11-15-7-3-4-9-17(15)20(23)19(16)18/h3-5,7-10,21H,6,11-14H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 308.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 16721066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).