methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

C39H42ClFN5O5+ — CID 171431736

IUPACmethyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(-c3c(C)[nH][n+]4c3C(CCc3cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n3)OCC4)c(Cl)ccc2n1CCCO
InChIInChI=1S/C39H41ClFN5O5/c1-22-34-31(45(14-5-16-47)37(22)39(49)50-4)12-11-30(40)36(34)35-23(2)42-46-15-17-51-33(38(35)46)13-8-27-21-28(44(3)43-27)9-6-24-18-25-20-26(41)7-10-29(25)32(48)19-24/h7,10-12,18-21,33,47-48H,5-6,8-9,13-17H2,1-4H3/p+1
InChIKeyNCMGKXKCXWKJNG-UHFFFAOYSA-O
MW715.25 g/mol
LogP6.58
Rot. Bonds11

About methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (PubChem CID 171431736) has the molecular formula C39H42ClFN5O5+ and a molecular weight of 715.25 g/mol. Its IUPAC name is methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
PubChem CID171431736
Molecular FormulaC39H42ClFN5O5+
Molecular Weight715.25 g/mol
Exact Mass714.29
IUPAC Namemethyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(-c3c(C)[nH][n+]4c3C(CCc3cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n3)OCC4)c(Cl)ccc2n1CCCO
InChIInChI=1S/C39H41ClFN5O5/c1-22-34-31(45(14-5-16-47)37(22)39(49)50-4)12-11-30(40)36(34)35-23(2)42-46-15-17-51-33(38(35)46)13-8-27-21-28(44(3)43-27)9-6-24-18-25-20-26(41)7-10-29(25)32(48)19-24/h7,10-12,18-21,33,47-48H,5-6,8-9,13-17H2,1-4H3/p+1
InChIKeyNCMGKXKCXWKJNG-UHFFFAOYSA-O
XLogP6.58
TPSA118.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (CID 171431736) is methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is COC(=O)c1c(C)c2c(-c3c(C)[nH][n+]4c3C(CCc3cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n3)OCC4)c(Cl)ccc2n1CCCO.
What is the InChIKey of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The InChIKey is NCMGKXKCXWKJNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H41ClFN5O5/c1-22-34-31(45(14-5-16-47)37(22)39(49)50-4)12-11-30(40)36(34)35-23(2)42-46-15-17-51-33(38(35)46)13-8-27-21-28(44(3)43-27)9-6-24-18-25-20-26(41)7-10-29(25)32(48)19-24/h7,10-12,18-21,33,47-48H,5-6,8-9,13-17H2,1-4H3/p+1.
What are the key properties of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate has a molecular weight of 715.25 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 171431736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).