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

C28H33ClN6 — CID 22975357

IUPACN-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine
SMILESClc1ccc2c(c1)CCc1cccnc1C2CCN(CCCc1cnc[nH]1)CCCc1cnc[nH]1
InChIInChI=1S/C28H33ClN6/c29-23-9-10-26-22(16-23)8-7-21-4-1-12-32-28(21)27(26)11-15-35(13-2-5-24-17-30-19-33-24)14-3-6-25-18-31-20-34-25/h1,4,9-10,12,16-20,27H,2-3,5-8,11,13-15H2,(H,30,33)(H,31,34)
InChIKeyCJUYHVDGRFAHSY-UHFFFAOYSA-N
MW489.07 g/mol
LogP5.37
Rot. Bonds11

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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine (PubChem CID 22975357) has the molecular formula C28H33ClN6 and a molecular weight of 489.07 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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine
PubChem CID22975357
Molecular FormulaC28H33ClN6
Molecular Weight489.07 g/mol
Exact Mass488.25
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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine
SMILESClc1ccc2c(c1)CCc1cccnc1C2CCN(CCCc1cnc[nH]1)CCCc1cnc[nH]1
InChIInChI=1S/C28H33ClN6/c29-23-9-10-26-22(16-23)8-7-21-4-1-12-32-28(21)27(26)11-15-35(13-2-5-24-17-30-19-33-24)14-3-6-25-18-31-20-34-25/h1,4,9-10,12,16-20,27H,2-3,5-8,11,13-15H2,(H,30,33)(H,31,34)
InChIKeyCJUYHVDGRFAHSY-UHFFFAOYSA-N
XLogP5.37
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.07
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine (CID 22975357) 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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine is Clc1ccc2c(c1)CCc1cccnc1C2CCN(CCCc1cnc[nH]1)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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine?
The InChIKey is CJUYHVDGRFAHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6/c29-23-9-10-26-22(16-23)8-7-21-4-1-12-32-28(21)27(26)11-15-35(13-2-5-24-17-30-19-33-24)14-3-6-25-18-31-20-34-25/h1,4,9-10,12,16-20,27H,2-3,5-8,11,13-15H2,(H,30,33)(H,31,34).
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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine has a molecular weight of 489.07 g/mol, XLogP of 5.37, 11 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]-3-(1H-imidazol-5-yl)-N-[3-(1H-imidazol-5-yl)propyl]propan-1-amine is sourced from PubChem (CID 22975357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).