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

C22H20N6 — CID 118159578

IUPAC5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCc1cc2c(cc(Nc3cccnc3)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C22H20N6/c1-15-11-21-20(27(15)14-17-7-4-3-5-8-17)12-19(22-26-25-16(2)28(21)22)24-18-9-6-10-23-13-18/h3-13,24H,14H2,1-2H3
InChIKeyGPMKWCVOQQZMKI-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.49
Rot. Bonds4

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

5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (PubChem CID 118159578) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
PubChem CID118159578
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCc1cc2c(cc(Nc3cccnc3)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C22H20N6/c1-15-11-21-20(27(15)14-17-7-4-3-5-8-17)12-19(22-26-25-16(2)28(21)22)24-18-9-6-10-23-13-18/h3-13,24H,14H2,1-2H3
InChIKeyGPMKWCVOQQZMKI-UHFFFAOYSA-N
XLogP4.49
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[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-pyridin-3-yl-1,5,10,11-tetrazatricyclo[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-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (CID 118159578) is 5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[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-pyridin-3-yl-1,5,10,11-tetrazatricyclo[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-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is Cc1cc2c(cc(Nc3cccnc3)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The InChIKey is GPMKWCVOQQZMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-15-11-21-20(27(15)14-17-7-4-3-5-8-17)12-19(22-26-25-16(2)28(21)22)24-18-9-6-10-23-13-18/h3-13,24H,14H2,1-2H3.
What are the key properties of 5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine has a molecular weight of 368.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is sourced from PubChem (CID 118159578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).