4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C33H41Cl2N7 — CID 155108652

About 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 155108652) has the molecular formula C33H41Cl2N7 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

• Compound Name: 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
• PubChem CID: 155108652
• Molecular Formula: C33H41Cl2N7
• Molecular Weight: 606.65 g/mol
• Exact Mass: 605.28
• IUPAC Name: 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
• SMILES: C=CC(=C)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(CC)cc(CC)c2Cl)cc2cnc(NC)nc23)CC1(C)C
• InChI: InChI=1S/C33H41Cl2N7/c1-8-21(4)42-15-14-40(20-33(42,5)6)13-11-12-25-19-41-30-24(18-37-32(36-7)39-30)17-26(31(41)38-25)27-28(34)22(9-2)16-23(10-3)29(27)35/h8,16-19H,1,4,9-15,20H2,2-3,5-7H3,(H,36,37,39)
• InChIKey: OUNUCJPXCAKJHB-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 61.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The IUPAC name of 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 155108652) is 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

What is the SMILES notation for 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The canonical SMILES for 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is C=CC(=C)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(CC)cc(CC)c2Cl)cc2cnc(NC)nc23)CC1(C)C.

What is the InChIKey of 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The InChIKey is OUNUCJPXCAKJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N7/c1-8-21(4)42-15-14-40(20-33(42,5)6)13-11-12-25-19-41-30-24(18-37-32(36-7)39-30)17-26(31(41)38-25)27-28(34)22(9-2)16-23(10-3)29(27)35/h8,16-19H,1,4,9-15,20H2,2-3,5-7H3,(H,36,37,39).

What are the key properties of 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 606.65 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-buta-1,3-dien-2-yl-3,3-dimethylpiperazin-1-yl)propyl]-7-(2,6-dichloro-3,5-diethylphenyl)-N-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 155108652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).