3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine

C33H37N7 — CID 44609708

IUPAC3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CN(C2CCCC2)CC3)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCC2CC1
InChIInChI=1S/C33H37N7/c34-32-37-33(35-26-15-14-21-16-17-39(20-25(21)18-26)27-8-4-5-9-27)38-40(32)29-19-28(22-6-2-1-3-7-22)30-23-10-12-24(13-11-23)31(30)36-29/h1-3,6-7,14-15,18-19,23-24,27H,4-5,8-13,16-17,20H2,(H3,34,35,37,38)
InChIKeyAKTUPTWDCNBBIK-UHFFFAOYSA-N
MW531.71 g/mol
LogP6.71
Rot. Bonds5

About 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine

3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 44609708) has the molecular formula C33H37N7 and a molecular weight of 531.71 g/mol. Its IUPAC name is 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID44609708
Molecular FormulaC33H37N7
Molecular Weight531.71 g/mol
Exact Mass531.31
IUPAC Name3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CN(C2CCCC2)CC3)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCC2CC1
InChIInChI=1S/C33H37N7/c34-32-37-33(35-26-15-14-21-16-17-39(20-25(21)18-26)27-8-4-5-9-27)38-40(32)29-19-28(22-6-2-1-3-7-22)30-23-10-12-24(13-11-23)31(30)36-29/h1-3,6-7,14-15,18-19,23-24,27H,4-5,8-13,16-17,20H2,(H3,34,35,37,38)
InChIKeyAKTUPTWDCNBBIK-UHFFFAOYSA-N
XLogP6.71
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine (CID 44609708) is 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)CN(C2CCCC2)CC3)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCC2CC1.
What is the InChIKey of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is AKTUPTWDCNBBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7/c34-32-37-33(35-26-15-14-21-16-17-39(20-25(21)18-26)27-8-4-5-9-27)38-40(32)29-19-28(22-6-2-1-3-7-22)30-23-10-12-24(13-11-23)31(30)36-29/h1-3,6-7,14-15,18-19,23-24,27H,4-5,8-13,16-17,20H2,(H3,34,35,37,38).
What are the key properties of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 531.71 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 44609708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).