16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one

C21H28N4O — CID 71626525

IUPAC16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCCN(CC)CCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIInChI=1S/C21H28N4O/c1-5-24(6-2)10-11-25-16-9-7-8-14-18(16)19-15(22-23-20(14)26)12-21(3,4)13-17(19)25/h7-9H,5-6,10-13H2,1-4H3,(H,23,26)
InChIKeyOGMWSRSCJFPYFR-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.40
Rot. Bonds5

About 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one

16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (PubChem CID 71626525) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one.

Molecular Properties

Compound Name16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
PubChem CID71626525
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCCN(CC)CCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIInChI=1S/C21H28N4O/c1-5-24(6-2)10-11-25-16-9-7-8-14-18(16)19-15(22-23-20(14)26)12-21(3,4)13-17(19)25/h7-9H,5-6,10-13H2,1-4H3,(H,23,26)
InChIKeyOGMWSRSCJFPYFR-UHFFFAOYSA-N
XLogP3.40
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The IUPAC name of 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (CID 71626525) is 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one.
What is the SMILES notation for 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The canonical SMILES for 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one is CCN(CC)CCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2.
What is the InChIKey of 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The InChIKey is OGMWSRSCJFPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-5-24(6-2)10-11-25-16-9-7-8-14-18(16)19-15(22-23-20(14)26)12-21(3,4)13-17(19)25/h7-9H,5-6,10-13H2,1-4H3,(H,23,26).
What are the key properties of 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one has a molecular weight of 352.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(diethylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one is sourced from PubChem (CID 71626525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).