5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C25H26ClN7 — CID 118159707

IUPAC5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2ccc3c(cc(-c4ccn(C)n4)n3Cc3cc(Cl)cc(CN4CCCC4)c3)n12
InChIInChI=1S/C25H26ClN7/c1-17-27-28-25-6-5-22-24(33(17)25)14-23(21-7-10-30(2)29-21)32(22)16-19-11-18(12-20(26)13-19)15-31-8-3-4-9-31/h5-7,10-14H,3-4,8-9,15-16H2,1-2H3
InChIKeyIMZBETIPPPPGLY-UHFFFAOYSA-N
MW459.99 g/mol
LogP4.69
Rot. Bonds5

About 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159707) has the molecular formula C25H26ClN7 and a molecular weight of 459.99 g/mol. Its IUPAC name is 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159707
Molecular FormulaC25H26ClN7
Molecular Weight459.99 g/mol
Exact Mass459.19
IUPAC Name5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2ccc3c(cc(-c4ccn(C)n4)n3Cc3cc(Cl)cc(CN4CCCC4)c3)n12
InChIInChI=1S/C25H26ClN7/c1-17-27-28-25-6-5-22-24(33(17)25)14-23(21-7-10-30(2)29-21)32(22)16-19-11-18(12-20(26)13-19)15-31-8-3-4-9-31/h5-7,10-14H,3-4,8-9,15-16H2,1-2H3
InChIKeyIMZBETIPPPPGLY-UHFFFAOYSA-N
XLogP4.69
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159707) is 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-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-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1nnc2ccc3c(cc(-c4ccn(C)n4)n3Cc3cc(Cl)cc(CN4CCCC4)c3)n12.
What is the InChIKey of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is IMZBETIPPPPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7/c1-17-27-28-25-6-5-22-24(33(17)25)14-23(21-7-10-30(2)29-21)32(22)16-19-11-18(12-20(26)13-19)15-31-8-3-4-9-31/h5-7,10-14H,3-4,8-9,15-16H2,1-2H3.
What are the key properties of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 459.99 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).