N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine

C29H34ClN5 — CID 142130125

About N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine

N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine (PubChem CID 142130125) has the molecular formula C29H34ClN5 and a molecular weight of 488.08 g/mol. Its IUPAC name is N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine.

Molecular Properties

• Compound Name: N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine
• PubChem CID: 142130125
• Molecular Formula: C29H34ClN5
• Molecular Weight: 488.08 g/mol
• Exact Mass: 487.25
• IUPAC Name: N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine
• SMILES: Clc1ccc2c(c1)CCc1cccnc1C2CCN(CCCc1cc[nH]c1)CCCc1cnc[nH]1
• InChI: InChI=1S/C29H34ClN5/c30-25-9-10-27-24(18-25)8-7-23-5-1-13-33-29(23)28(27)12-17-35(15-2-4-22-11-14-31-19-22)16-3-6-26-20-32-21-34-26/h1,5,9-11,13-14,18-21,28,31H,2-4,6-8,12,15-17H2,(H,32,34)
• InChIKey: RUVXYWTZCSNGLG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.08
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine?

The IUPAC name of N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine (CID 142130125) is N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine.

What is the SMILES notation for N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine?

The canonical SMILES for N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine is Clc1ccc2c(c1)CCc1cccnc1C2CCN(CCCc1cc[nH]c1)CCCc1cnc[nH]1.

What is the InChIKey of N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine?

The InChIKey is RUVXYWTZCSNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5/c30-25-9-10-27-24(18-25)8-7-23-5-1-13-33-29(23)28(27)12-17-35(15-2-4-22-11-14-31-19-22)16-3-6-26-20-32-21-34-26/h1,5,9-11,13-14,18-21,28,31H,2-4,6-8,12,15-17H2,(H,32,34).

What are the key properties of N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine?

N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine has a molecular weight of 488.08 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine is sourced from PubChem (CID 142130125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).