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

C31H37N9 — CID 67104245

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

1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 67104245) has the molecular formula C31H37N9 and a molecular weight of 535.70 g/mol. Its IUPAC name is 1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 67104245
• Molecular Formula: C31H37N9
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.32
• IUPAC Name: 1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: Cc1cc(Nc2nc(N)n(-c3cc4c(nn3)CCCc3ccccc3-4)n2)ccc1N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C31H37N9/c1-21-19-23(11-12-28(21)39-17-13-24(14-18-39)38-15-4-5-16-38)33-31-34-30(32)40(37-31)29-20-26-25-9-3-2-7-22(25)8-6-10-27(26)35-36-29/h2-3,7,9,11-12,19-20,24H,4-6,8,10,13-18H2,1H3,(H3,32,33,34,37)
• InChIKey: SIEZORJWGSONCR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 67104245) is 1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2nc(N)n(-c3cc4c(nn3)CCCc3ccccc3-4)n2)ccc1N1CCC(N2CCCC2)CC1.

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

The InChIKey is SIEZORJWGSONCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9/c1-21-19-23(11-12-28(21)39-17-13-24(14-18-39)38-15-4-5-16-38)33-31-34-30(32)40(37-31)29-20-26-25-9-3-2-7-22(25)8-6-10-27(26)35-36-29/h2-3,7,9,11-12,19-20,24H,4-6,8,10,13-18H2,1H3,(H3,32,33,34,37).

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

1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 535.70 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67104245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).