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

C23H25ClN4O2 — CID 22975359

IUPAC3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate
SMILESO=C(NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCCCc1cnc[nH]1
InChIInChI=1S/C23H25ClN4O2/c24-18-7-8-20-17(13-18)6-5-16-3-1-10-26-22(16)21(20)9-11-27-23(29)30-12-2-4-19-14-25-15-28-19/h1,3,7-8,10,13-15,21H,2,4-6,9,11-12H2,(H,25,28)(H,27,29)
InChIKeyWYNOWAOIZGWYIU-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.44
Rot. Bonds7

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

3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate (PubChem CID 22975359) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate
PubChem CID22975359
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate
SMILESO=C(NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCCCc1cnc[nH]1
InChIInChI=1S/C23H25ClN4O2/c24-18-7-8-20-17(13-18)6-5-16-3-1-10-26-22(16)21(20)9-11-27-23(29)30-12-2-4-19-14-25-15-28-19/h1,3,7-8,10,13-15,21H,2,4-6,9,11-12H2,(H,25,28)(H,27,29)
InChIKeyWYNOWAOIZGWYIU-UHFFFAOYSA-N
XLogP4.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate (CID 22975359) is 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate is O=C(NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate?
The InChIKey is WYNOWAOIZGWYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-18-7-8-20-17(13-18)6-5-16-3-1-10-26-22(16)21(20)9-11-27-23(29)30-12-2-4-19-14-25-15-28-19/h1,3,7-8,10,13-15,21H,2,4-6,9,11-12H2,(H,25,28)(H,27,29).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate has a molecular weight of 424.93 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]carbamate is sourced from PubChem (CID 22975359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).