1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine

C31H37N9 — CID 66694913

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 66694913) has the molecular formula C31H37N9 and a molecular weight of 535.70 g/mol. Its IUPAC name is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 66694913
• Molecular Formula: C31H37N9
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.32
• IUPAC Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(CN3CCC(N4CCCC4)CC3)cc2)n(-c2cc3c(nn2)-c2ccccc2CCC3)n1
• InChI: InChI=1S/C31H37N9/c32-30-34-31(40(37-30)28-20-24-8-5-7-23-6-1-2-9-27(23)29(24)36-35-28)33-25-12-10-22(11-13-25)21-38-18-14-26(15-19-38)39-16-3-4-17-39/h1-2,6,9-13,20,26H,3-5,7-8,14-19,21H2,(H3,32,33,34,37)
• InChIKey: BEBHMONXGYGPJT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine (CID 66694913) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(CN3CCC(N4CCCC4)CC3)cc2)n(-c2cc3c(nn2)-c2ccccc2CCC3)n1.

What is the InChIKey of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is BEBHMONXGYGPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9/c32-30-34-31(40(37-30)28-20-24-8-5-7-23-6-1-2-9-27(23)29(24)36-35-28)33-25-12-10-22(11-13-25)21-38-18-14-26(15-19-38)39-16-3-4-17-39/h1-2,6,9-13,20,26H,3-5,7-8,14-19,21H2,(H3,32,33,34,37).

What are the key properties of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine?

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 535.70 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66694913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).