7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

C34H33F3N2O4S — CID 166171397

IUPAC7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(OC3CCCC3)c2=O)S1
InChIInChI=1S/C34H33F3N2O4S/c1-2-17-38-20-28(33(41)42)39-31(40)30(43-25-14-4-5-15-25)27(19-22-11-7-10-21-9-3-6-16-26(21)22)29(32(39)44-38)23-12-8-13-24(18-23)34(35,36)37/h3,6-13,16,18,25,28H,2,4-5,14-15,17,19-20H2,1H3,(H,41,42)
InChIKeyPELSENHHDCGYLP-UHFFFAOYSA-N
MW622.71 g/mol
LogP7.96
Rot. Bonds8

About 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 166171397) has the molecular formula C34H33F3N2O4S and a molecular weight of 622.71 g/mol. Its IUPAC name is 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

Compound Name7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID166171397
Molecular FormulaC34H33F3N2O4S
Molecular Weight622.71 g/mol
Exact Mass622.21
IUPAC Name7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(OC3CCCC3)c2=O)S1
InChIInChI=1S/C34H33F3N2O4S/c1-2-17-38-20-28(33(41)42)39-31(40)30(43-25-14-4-5-15-25)27(19-22-11-7-10-21-9-3-6-16-26(21)22)29(32(39)44-38)23-12-8-13-24(18-23)34(35,36)37/h3,6-13,16,18,25,28H,2,4-5,14-15,17,19-20H2,1H3,(H,41,42)
InChIKeyPELSENHHDCGYLP-UHFFFAOYSA-N
XLogP7.96
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2-methylpropanoylamino)-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171332
7-ethyl-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171393
2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171565
methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 166171703
2-butyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171574
N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
CID 166171350
9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 170260206
6-chloro-1-[(2-cyanophenyl)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171385
7-bromo-2-[(4-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 172833410
methyl 6-chloro-1-(cyclohexylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylate
CID 170264605
(3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 70690188
3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166171399

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The IUPAC name of 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 166171397) is 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.
What is the SMILES notation for 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The canonical SMILES for 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(OC3CCCC3)c2=O)S1.
What is the InChIKey of 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is PELSENHHDCGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O4S/c1-2-17-38-20-28(33(41)42)39-31(40)30(43-25-14-4-5-15-25)27(19-22-11-7-10-21-9-3-6-16-26(21)22)29(32(39)44-38)23-12-8-13-24(18-23)34(35,36)37/h3,6-13,16,18,25,28H,2,4-5,14-15,17,19-20H2,1H3,(H,41,42).
What are the key properties of 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 622.71 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 166171397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).