5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C49H45ClN14 — CID 118159803

IUPAC5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1ccc(Cl)cc1.Cc1cc2c(ccc3nnc(C)n32)n1Cc1cccnc1.Cc1cc2c(ccc3nnc(C)n32)n1Cc1ccncc1
InChIInChI=1S/C17H15ClN4.2C16H15N5/c1-11-9-16-15(7-8-17-20-19-12(2)22(16)17)21(11)10-13-3-5-14(18)6-4-13;1-11-9-15-14(3-4-16-19-18-12(2)21(15)16)20(11)10-13-5-7-17-8-6-13;1-11-8-15-14(5-6-16-19-18-12(2)21(15)16)20(11)10-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3;2*3-9H,10H2,1-2H3
InChIKeyHQQCMIXTIIQIQQ-UHFFFAOYSA-N
MW865.45 g/mol
LogP9.49
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159803) has the molecular formula C49H45ClN14 and a molecular weight of 865.45 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159803
Molecular FormulaC49H45ClN14
Molecular Weight865.45 g/mol
Exact Mass864.36
IUPAC Name5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1ccc(Cl)cc1.Cc1cc2c(ccc3nnc(C)n32)n1Cc1cccnc1.Cc1cc2c(ccc3nnc(C)n32)n1Cc1ccncc1
InChIInChI=1S/C17H15ClN4.2C16H15N5/c1-11-9-16-15(7-8-17-20-19-12(2)22(16)17)21(11)10-13-3-5-14(18)6-4-13;1-11-9-15-14(3-4-16-19-18-12(2)21(15)16)20(11)10-13-5-7-17-8-6-13;1-11-8-15-14(5-6-16-19-18-12(2)21(15)16)20(11)10-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3;2*3-9H,10H2,1-2H3
InChIKeyHQQCMIXTIIQIQQ-UHFFFAOYSA-N
XLogP9.49
TPSA131.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.45
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159803) is 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1cc2c(ccc3nnc(C)n32)n1Cc1ccc(Cl)cc1.Cc1cc2c(ccc3nnc(C)n32)n1Cc1cccnc1.Cc1cc2c(ccc3nnc(C)n32)n1Cc1ccncc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is HQQCMIXTIIQIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4.2C16H15N5/c1-11-9-16-15(7-8-17-20-19-12(2)22(16)17)21(11)10-13-3-5-14(18)6-4-13;1-11-9-15-14(3-4-16-19-18-12(2)21(15)16)20(11)10-13-5-7-17-8-6-13;1-11-8-15-14(5-6-16-19-18-12(2)21(15)16)20(11)10-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3;2*3-9H,10H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 865.45 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,12-dimethyl-5-(pyridin-4-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).