methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate

C26H26N4O3S — CID 46089740

IUPACmethyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2OC)nnc1-c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C26H26N4O3S/c1-4-30-24(23-18-8-5-6-10-20(18)27-21-11-7-9-19(21)23)28-29-26(30)34-15-17-13-12-16(25(31)33-3)14-22(17)32-2/h5-6,8,10,12-14H,4,7,9,11,15H2,1-3H3
InChIKeyHEJSGTMGMHPBEZ-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.09
Rot. Bonds7

About methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate

methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate (PubChem CID 46089740) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate
PubChem CID46089740
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Namemethyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2OC)nnc1-c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C26H26N4O3S/c1-4-30-24(23-18-8-5-6-10-20(18)27-21-11-7-9-19(21)23)28-29-26(30)34-15-17-13-12-16(25(31)33-3)14-22(17)32-2/h5-6,8,10,12-14H,4,7,9,11,15H2,1-3H3
InChIKeyHEJSGTMGMHPBEZ-UHFFFAOYSA-N
XLogP5.09
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate (CID 46089740) is methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate is CCn1c(SCc2ccc(C(=O)OC)cc2OC)nnc1-c1c2c(nc3ccccc13)CCC2.
What is the InChIKey of methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate?
The InChIKey is HEJSGTMGMHPBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-4-30-24(23-18-8-5-6-10-20(18)27-21-11-7-9-19(21)23)28-29-26(30)34-15-17-13-12-16(25(31)33-3)14-22(17)32-2/h5-6,8,10,12-14H,4,7,9,11,15H2,1-3H3.
What are the key properties of methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate?
methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate has a molecular weight of 474.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methoxybenzoate is sourced from PubChem (CID 46089740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).