5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

C22H27N7 — CID 118159682

IUPAC5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCc1nc2c(cc(NC3CCN(C)CC3)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C22H27N7/c1-15-23-22-20(28(15)14-17-7-5-4-6-8-17)13-19(21-26-25-16(2)29(21)22)24-18-9-11-27(3)12-10-18/h4-8,13,18,24H,9-12,14H2,1-3H3
InChIKeyBCDIPIJRODBACO-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.25
Rot. Bonds4

About 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (PubChem CID 118159682) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
PubChem CID118159682
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCc1nc2c(cc(NC3CCN(C)CC3)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C22H27N7/c1-15-23-22-20(28(15)14-17-7-5-4-6-8-17)13-19(21-26-25-16(2)29(21)22)24-18-9-11-27(3)12-10-18/h4-8,13,18,24H,9-12,14H2,1-3H3
InChIKeyBCDIPIJRODBACO-UHFFFAOYSA-N
XLogP3.25
TPSA63.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The IUPAC name of 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (CID 118159682) is 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.
What is the SMILES notation for 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The canonical SMILES for 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is Cc1nc2c(cc(NC3CCN(C)CC3)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The InChIKey is BCDIPIJRODBACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-15-23-22-20(28(15)14-17-7-5-4-6-8-17)13-19(21-26-25-16(2)29(21)22)24-18-9-11-27(3)12-10-18/h4-8,13,18,24H,9-12,14H2,1-3H3.
What are the key properties of 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine has a molecular weight of 389.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4,12-dimethyl-N-(1-methylpiperidin-4-yl)-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is sourced from PubChem (CID 118159682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).