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

C32H39N9 — CID 67103819

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 67103819) has the molecular formula C32H39N9 and a molecular weight of 549.73 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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 67103819
• Molecular Formula: C32H39N9
• Molecular Weight: 549.73 g/mol
• Exact Mass: 549.33
• IUPAC Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: C/C=C(\c1ccc(Nc2nc(N)n(-c3cc4c(nn3)-c3ccccc3CCC4)n2)cc1)N1CCC(N(CC)CC)C1
• InChI: InChI=1S/C32H39N9/c1-4-28(40-19-18-26(21-40)39(5-2)6-3)23-14-16-25(17-15-23)34-32-35-31(33)41(38-32)29-20-24-12-9-11-22-10-7-8-13-27(22)30(24)37-36-29/h4,7-8,10,13-17,20,26H,5-6,9,11-12,18-19,21H2,1-3H3,(H3,33,34,35,38)/b28-4+
• InChIKey: YSXMIOYXJYQFCB-KLCRIKRISA-N
• XLogP: 5.32
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	5.32
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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine (CID 67103819) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine is C/C=C(\c1ccc(Nc2nc(N)n(-c3cc4c(nn3)-c3ccccc3CCC4)n2)cc1)N1CCC(N(CC)CC)C1.

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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is YSXMIOYXJYQFCB-KLCRIKRISA-N. The full InChI is InChI=1S/C32H39N9/c1-4-28(40-19-18-26(21-40)39(5-2)6-3)23-14-16-25(17-15-23)34-32-35-31(33)41(38-32)29-20-24-12-9-11-22-10-7-8-13-27(22)30(24)37-36-29/h4,7-8,10,13-17,20,26H,5-6,9,11-12,18-19,21H2,1-3H3,(H3,33,34,35,38)/b28-4+.

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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 549.73 g/mol, XLogP of 5.32, 8 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)-3-N-[4-[(E)-1-[3-(diethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67103819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).