7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C28H28ClN5 — CID 20780049

IUPAC7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCc1cc(C)c(-n2c3ncccc3n3c(CN4CCCC4c4ccccc4)c(C)nc23)c(Cl)c1
InChIInChI=1S/C28H28ClN5/c1-18-15-19(2)26(22(29)16-18)34-27-24(11-7-13-30-27)33-25(20(3)31-28(33)34)17-32-14-8-12-23(32)21-9-5-4-6-10-21/h4-7,9-11,13,15-16,23H,8,12,14,17H2,1-3H3
InChIKeyAYPRBDIXIJJDIB-UHFFFAOYSA-N
MW470.02 g/mol
LogP6.59
Rot. Bonds4

About 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 20780049) has the molecular formula C28H28ClN5 and a molecular weight of 470.02 g/mol. Its IUPAC name is 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID20780049
Molecular FormulaC28H28ClN5
Molecular Weight470.02 g/mol
Exact Mass469.20
IUPAC Name7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCc1cc(C)c(-n2c3ncccc3n3c(CN4CCCC4c4ccccc4)c(C)nc23)c(Cl)c1
InChIInChI=1S/C28H28ClN5/c1-18-15-19(2)26(22(29)16-18)34-27-24(11-7-13-30-27)33-25(20(3)31-28(33)34)17-32-14-8-12-23(32)21-9-5-4-6-10-21/h4-7,9-11,13,15-16,23H,8,12,14,17H2,1-3H3
InChIKeyAYPRBDIXIJJDIB-UHFFFAOYSA-N
XLogP6.59
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 20780049) is 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCCC4c4ccccc4)c(C)nc23)c(Cl)c1.
What is the InChIKey of 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is AYPRBDIXIJJDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5/c1-18-15-19(2)26(22(29)16-18)34-27-24(11-7-13-30-27)33-25(20(3)31-28(33)34)17-32-14-8-12-23(32)21-9-5-4-6-10-21/h4-7,9-11,13,15-16,23H,8,12,14,17H2,1-3H3.
What are the key properties of 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 470.02 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 20780049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).