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

C30H37ClN6 — CID 10279496

IUPACN-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine
SMILESClc1ccc2c(c1)CCc1cccnc1C2CCN(CCCCc1cnc[nH]1)CCCCc1cnc[nH]1
InChIInChI=1S/C30H37ClN6/c31-25-11-12-28-24(18-25)10-9-23-6-5-14-34-30(23)29(28)13-17-37(15-3-1-7-26-19-32-21-35-26)16-4-2-8-27-20-33-22-36-27/h5-6,11-12,14,18-22,29H,1-4,7-10,13,15-17H2,(H,32,35)(H,33,36)
InChIKeyBQPPAFGNNIQPCZ-UHFFFAOYSA-N
MW517.12 g/mol
LogP6.15
Rot. Bonds13

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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine (PubChem CID 10279496) has the molecular formula C30H37ClN6 and a molecular weight of 517.12 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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine
PubChem CID10279496
Molecular FormulaC30H37ClN6
Molecular Weight517.12 g/mol
Exact Mass516.28
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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine
SMILESClc1ccc2c(c1)CCc1cccnc1C2CCN(CCCCc1cnc[nH]1)CCCCc1cnc[nH]1
InChIInChI=1S/C30H37ClN6/c31-25-11-12-28-24(18-25)10-9-23-6-5-14-34-30(23)29(28)13-17-37(15-3-1-7-26-19-32-21-35-26)16-4-2-8-27-20-33-22-36-27/h5-6,11-12,14,18-22,29H,1-4,7-10,13,15-17H2,(H,32,35)(H,33,36)
InChIKeyBQPPAFGNNIQPCZ-UHFFFAOYSA-N
XLogP6.15
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 56.15
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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine (CID 10279496) 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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine is Clc1ccc2c(c1)CCc1cccnc1C2CCN(CCCCc1cnc[nH]1)CCCCc1cnc[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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine?
The InChIKey is BQPPAFGNNIQPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6/c31-25-11-12-28-24(18-25)10-9-23-6-5-14-34-30(23)29(28)13-17-37(15-3-1-7-26-19-32-21-35-26)16-4-2-8-27-20-33-22-36-27/h5-6,11-12,14,18-22,29H,1-4,7-10,13,15-17H2,(H,32,35)(H,33,36).
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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine has a molecular weight of 517.12 g/mol, XLogP of 6.15, 13 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]-4-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-yl)butyl]butan-1-amine is sourced from PubChem (CID 10279496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).