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

C32H41ClN6 — CID 10280641

IUPACN-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine
SMILESClc1ccc2c(c1)CCc1cccnc1C2CCN(CCCCCc1cnc[nH]1)CCCCCc1cnc[nH]1
InChIInChI=1S/C32H41ClN6/c33-27-13-14-30-26(20-27)12-11-25-8-7-16-36-32(25)31(30)15-19-39(17-5-1-3-9-28-21-34-23-37-28)18-6-2-4-10-29-22-35-24-38-29/h7-8,13-14,16,20-24,31H,1-6,9-12,15,17-19H2,(H,34,37)(H,35,38)
InChIKeyKSKRYFJEPBBKBU-UHFFFAOYSA-N
MW545.18 g/mol
LogP6.93
Rot. Bonds15

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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine (PubChem CID 10280641) has the molecular formula C32H41ClN6 and a molecular weight of 545.18 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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine
PubChem CID10280641
Molecular FormulaC32H41ClN6
Molecular Weight545.18 g/mol
Exact Mass544.31
IUPAC NameN-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine
SMILESClc1ccc2c(c1)CCc1cccnc1C2CCN(CCCCCc1cnc[nH]1)CCCCCc1cnc[nH]1
InChIInChI=1S/C32H41ClN6/c33-27-13-14-30-26(20-27)12-11-25-8-7-16-36-32(25)31(30)15-19-39(17-5-1-3-9-28-21-34-23-37-28)18-6-2-4-10-29-22-35-24-38-29/h7-8,13-14,16,20-24,31H,1-6,9-12,15,17-19H2,(H,34,37)(H,35,38)
InChIKeyKSKRYFJEPBBKBU-UHFFFAOYSA-N
XLogP6.93
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.18
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine with MolForge

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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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine (CID 10280641) 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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine is Clc1ccc2c(c1)CCc1cccnc1C2CCN(CCCCCc1cnc[nH]1)CCCCCc1cnc[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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine?
The InChIKey is KSKRYFJEPBBKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6/c33-27-13-14-30-26(20-27)12-11-25-8-7-16-36-32(25)31(30)15-19-39(17-5-1-3-9-28-21-34-23-37-28)18-6-2-4-10-29-22-35-24-38-29/h7-8,13-14,16,20-24,31H,1-6,9-12,15,17-19H2,(H,34,37)(H,35,38).
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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine has a molecular weight of 545.18 g/mol, XLogP of 6.93, 15 rotatable bonds, 2 hydrogen bond donors, and 4 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]-5-(1H-imidazol-5-yl)-N-[5-(1H-imidazol-5-yl)pentyl]pentan-1-amine is sourced from PubChem (CID 10280641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).