benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate

C32H35ClN6O2 — CID 22975368

IUPACbenzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
SMILESO=C(N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCc1ccccc1
InChIInChI=1S/C32H35ClN6O2/c33-26-13-14-28-25(19-26)12-11-24-9-6-17-35-30(24)29(28)15-18-37-31(36-16-5-4-10-27-20-34-22-38-27)39-32(40)41-21-23-7-2-1-3-8-23/h1-3,6-9,13-14,17,19-20,22,29H,4-5,10-12,15-16,18,21H2,(H,34,38)(H2,36,37,39,40)
InChIKeyBWZAULWIOPGVLR-UHFFFAOYSA-N
MW571.13 g/mol
LogP5.97
Rot. Bonds10

About benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate

benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate (PubChem CID 22975368) has the molecular formula C32H35ClN6O2 and a molecular weight of 571.13 g/mol. Its IUPAC name is benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
PubChem CID22975368
Molecular FormulaC32H35ClN6O2
Molecular Weight571.13 g/mol
Exact Mass570.25
IUPAC Namebenzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
SMILESO=C(N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCc1ccccc1
InChIInChI=1S/C32H35ClN6O2/c33-26-13-14-28-25(19-26)12-11-24-9-6-17-35-30(24)29(28)15-18-37-31(36-16-5-4-10-27-20-34-22-38-27)39-32(40)41-21-23-7-2-1-3-8-23/h1-3,6-9,13-14,17,19-20,22,29H,4-5,10-12,15-16,18,21H2,(H,34,38)(H2,36,37,39,40)
InChIKeyBWZAULWIOPGVLR-UHFFFAOYSA-N
XLogP5.97
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.13
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
The IUPAC name of benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate (CID 22975368) is benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate is O=C(N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
The InChIKey is BWZAULWIOPGVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O2/c33-26-13-14-28-25(19-26)12-11-24-9-6-17-35-30(24)29(28)15-18-37-31(36-16-5-4-10-27-20-34-22-38-27)39-32(40)41-21-23-7-2-1-3-8-23/h1-3,6-9,13-14,17,19-20,22,29H,4-5,10-12,15-16,18,21H2,(H,34,38)(H2,36,37,39,40).
What are the key properties of benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate has a molecular weight of 571.13 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[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'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate is sourced from PubChem (CID 22975368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).