methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate

C26H30N4O5S — CID 146650879

IUPACmethyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
SMILESCCc1ccc2c(c1)CCC(C1CC1)N2S(=O)(=O)c1ccc(OCc2nncn2C)c(C(=O)OC)c1
InChIInChI=1S/C26H30N4O5S/c1-4-17-5-10-23-19(13-17)8-11-22(18-6-7-18)30(23)36(32,33)20-9-12-24(21(14-20)26(31)34-3)35-15-25-28-27-16-29(25)2/h5,9-10,12-14,16,18,22H,4,6-8,11,15H2,1-3H3
InChIKeyKIUCRBGUYVKPEE-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.66
Rot. Bonds8

About methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate

methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate (PubChem CID 146650879) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
PubChem CID146650879
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Namemethyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
SMILESCCc1ccc2c(c1)CCC(C1CC1)N2S(=O)(=O)c1ccc(OCc2nncn2C)c(C(=O)OC)c1
InChIInChI=1S/C26H30N4O5S/c1-4-17-5-10-23-19(13-17)8-11-22(18-6-7-18)30(23)36(32,33)20-9-12-24(21(14-20)26(31)34-3)35-15-25-28-27-16-29(25)2/h5,9-10,12-14,16,18,22H,4,6-8,11,15H2,1-3H3
InChIKeyKIUCRBGUYVKPEE-UHFFFAOYSA-N
XLogP3.66
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 175141793
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 146650871
[5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol
CID 146650248
2-cyclopropyl-6-ethyl-1-methyl-3,4-dihydro-2H-quinoline
CID 146650258
methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
CID 67107392
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629
methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518392
methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
CID 155021889
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The IUPAC name of methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate (CID 146650879) is methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate.
What is the SMILES notation for methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The canonical SMILES for methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate is CCc1ccc2c(c1)CCC(C1CC1)N2S(=O)(=O)c1ccc(OCc2nncn2C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The InChIKey is KIUCRBGUYVKPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-4-17-5-10-23-19(13-17)8-11-22(18-6-7-18)30(23)36(32,33)20-9-12-24(21(14-20)26(31)34-3)35-15-25-28-27-16-29(25)2/h5,9-10,12-14,16,18,22H,4,6-8,11,15H2,1-3H3.
What are the key properties of methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate?
methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate has a molecular weight of 510.62 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 146650879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).