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

C18H22N4O — CID 162643000

IUPAC3,3-dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCNCCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIInChI=1S/C18H22N4O/c1-18(2)9-12-16-14(10-18)22(8-7-19-3)13-6-4-5-11(15(13)16)17(23)21-20-12/h4-6,19H,7-10H2,1-3H3,(H,21,23)
InChIKeyGQUWQXVESJLVLB-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.28
Rot. Bonds3

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

3,3-dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (PubChem CID 162643000) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3,3-dimethyl-16-[2-(methylamino)ethyl]-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 Name3,3-dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
PubChem CID162643000
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3,3-dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCNCCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIInChI=1S/C18H22N4O/c1-18(2)9-12-16-14(10-18)22(8-7-19-3)13-6-4-5-11(15(13)16)17(23)21-20-12/h4-6,19H,7-10H2,1-3H3,(H,21,23)
InChIKeyGQUWQXVESJLVLB-UHFFFAOYSA-N
XLogP2.28
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-16-[2-(methylamino)ethyl]-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 3,3-dimethyl-16-[2-(methylamino)ethyl]-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 3,3-dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (CID 162643000) is 3,3-dimethyl-16-[2-(methylamino)ethyl]-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 3,3-dimethyl-16-[2-(methylamino)ethyl]-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 3,3-dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one is CNCCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-16-[2-(methylamino)ethyl]-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 GQUWQXVESJLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-18(2)9-12-16-14(10-18)22(8-7-19-3)13-6-4-5-11(15(13)16)17(23)21-20-12/h4-6,19H,7-10H2,1-3H3,(H,21,23).
What are the key properties of 3,3-dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
3,3-dimethyl-16-[2-(methylamino)ethyl]-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 310.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-16-[2-(methylamino)ethyl]-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 162643000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).