1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

C31H31BrFN4O5+ — CID 67868152

IUPAC1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2cccc(F)c2)c1
InChIInChI=1S/C31H30BrFN4O5/c1-3-14-37-18-23(15-24(32)19-37)29(38)34-17-28(22-10-6-11-25(33)16-22)42-30(39)35-20(2)41-31(40)36-27-13-7-9-21-8-4-5-12-26(21)27/h4-13,15-16,18-20,28H,3,14,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1
InChIKeyWSQVPSDZEGTGTA-UHFFFAOYSA-O
MW638.51 g/mol
LogP6.23
Rot. Bonds10

About 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 67868152) has the molecular formula C31H31BrFN4O5+ and a molecular weight of 638.51 g/mol. Its IUPAC name is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
PubChem CID67868152
Molecular FormulaC31H31BrFN4O5+
Molecular Weight638.51 g/mol
Exact Mass637.15
IUPAC Name1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2cccc(F)c2)c1
InChIInChI=1S/C31H30BrFN4O5/c1-3-14-37-18-23(15-24(32)19-37)29(38)34-17-28(22-10-6-11-25(33)16-22)42-30(39)35-20(2)41-31(40)36-27-13-7-9-21-8-4-5-12-26(21)27/h4-13,15-16,18-20,28H,3,14,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1
InChIKeyWSQVPSDZEGTGTA-UHFFFAOYSA-O
XLogP6.23
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.51
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (CID 67868152) is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2cccc(F)c2)c1.
What is the InChIKey of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The InChIKey is WSQVPSDZEGTGTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30BrFN4O5/c1-3-14-37-18-23(15-24(32)19-37)29(38)34-17-28(22-10-6-11-25(33)16-22)42-30(39)35-20(2)41-31(40)36-27-13-7-9-21-8-4-5-12-26(21)27/h4-13,15-16,18-20,28H,3,14,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1.
What are the key properties of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 638.51 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 67868152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).