8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C21H26N4O2 — CID 22553494

IUPAC8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCC1CC(C)CN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1
InChIInChI=1S/C21H26N4O2/c1-15-12-16(2)14-23(13-15)19(26)8-5-11-25-20-17(6-3-9-22-20)24-10-4-7-18(24)21(25)27/h3-4,6-7,9-10,15-16H,5,8,11-14H2,1-2H3
InChIKeyPTXMFDAJSYCTTF-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.93
Rot. Bonds4

About 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 22553494) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID22553494
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCC1CC(C)CN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1
InChIInChI=1S/C21H26N4O2/c1-15-12-16(2)14-23(13-15)19(26)8-5-11-25-20-17(6-3-9-22-20)24-10-4-7-18(24)21(25)27/h3-4,6-7,9-10,15-16H,5,8,11-14H2,1-2H3
InChIKeyPTXMFDAJSYCTTF-UHFFFAOYSA-N
XLogP2.93
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 22553494) is 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CC1CC(C)CN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1.
What is the InChIKey of 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is PTXMFDAJSYCTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-12-16(2)14-23(13-15)19(26)8-5-11-25-20-17(6-3-9-22-20)24-10-4-7-18(24)21(25)27/h3-4,6-7,9-10,15-16H,5,8,11-14H2,1-2H3.
What are the key properties of 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 366.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 22553494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).