4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid

C30H32ClF3N4O7 — CID 171065829

IUPAC4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCOCCOc1nc2cc(C(=O)O)ccc2c2cn[nH]c12)Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C30H32ClF3N4O7/c1-29(2,3)45-28(41)38(17-18-6-9-24(22(31)14-18)44-30(32,33)34)10-4-5-11-42-12-13-43-26-25-21(16-35-37-25)20-8-7-19(27(39)40)15-23(20)36-26/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,35,37)(H,39,40)
InChIKeySFUGTQFNBPGAGC-UHFFFAOYSA-N
MW653.05 g/mol
LogP6.97
Rot. Bonds13

About 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid

4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid (PubChem CID 171065829) has the molecular formula C30H32ClF3N4O7 and a molecular weight of 653.05 g/mol. Its IUPAC name is 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid
PubChem CID171065829
Molecular FormulaC30H32ClF3N4O7
Molecular Weight653.05 g/mol
Exact Mass652.19
IUPAC Name4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCOCCOc1nc2cc(C(=O)O)ccc2c2cn[nH]c12)Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C30H32ClF3N4O7/c1-29(2,3)45-28(41)38(17-18-6-9-24(22(31)14-18)44-30(32,33)34)10-4-5-11-42-12-13-43-26-25-21(16-35-37-25)20-8-7-19(27(39)40)15-23(20)36-26/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,35,37)(H,39,40)
InChIKeySFUGTQFNBPGAGC-UHFFFAOYSA-N
XLogP6.97
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.05
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid with MolForge

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Related Compounds

methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate
CID 174282887
methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 171066223
tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate
CID 171067127
methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate
CID 175503636
5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 164915294
5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066589
methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 171066315
tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate
CID 171066011
tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
CID 147382504
tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171066686
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
CID 59730103

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid?
The IUPAC name of 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid (CID 171065829) is 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid?
The canonical SMILES for 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid is CC(C)(C)OC(=O)N(CCCCOCCOc1nc2cc(C(=O)O)ccc2c2cn[nH]c12)Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid?
The InChIKey is SFUGTQFNBPGAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N4O7/c1-29(2,3)45-28(41)38(17-18-6-9-24(22(31)14-18)44-30(32,33)34)10-4-5-11-42-12-13-43-26-25-21(16-35-37-25)20-8-7-19(27(39)40)15-23(20)36-26/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,35,37)(H,39,40).
What are the key properties of 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid?
4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid has a molecular weight of 653.05 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid is sourced from PubChem (CID 171065829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).