4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid

C27H28F2N4O4 — CID 146590421

IUPAC4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)n(Cc3ncc4ccccc4c3CCCCO)c3cc(F)c(F)cc32)CC1
InChIInChI=1S/C27H28F2N4O4/c28-21-13-24-25(14-22(21)29)33(18-8-10-31(11-9-18)27(36)37)26(35)32(24)16-23-20(7-3-4-12-34)19-6-2-1-5-17(19)15-30-23/h1-2,5-6,13-15,18,34H,3-4,7-12,16H2,(H,36,37)
InChIKeyPKOUITFBVMRSCZ-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.31
Rot. Bonds7

About 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid

4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 146590421) has the molecular formula C27H28F2N4O4 and a molecular weight of 510.54 g/mol. Its IUPAC name is 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid
PubChem CID146590421
Molecular FormulaC27H28F2N4O4
Molecular Weight510.54 g/mol
Exact Mass510.21
IUPAC Name4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)n(Cc3ncc4ccccc4c3CCCCO)c3cc(F)c(F)cc32)CC1
InChIInChI=1S/C27H28F2N4O4/c28-21-13-24-25(14-22(21)29)33(18-8-10-31(11-9-18)27(36)37)26(35)32(24)16-23-20(7-3-4-12-34)19-6-2-1-5-17(19)15-30-23/h1-2,5-6,13-15,18,34H,3-4,7-12,16H2,(H,36,37)
InChIKeyPKOUITFBVMRSCZ-UHFFFAOYSA-N
XLogP4.31
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137371308
1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 126545045
[1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid
CID 137371234
3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163900066
4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate
CID 137371174
3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
CID 91054933
4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylic acid
CID 68903934
N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 137371379
1-cyclopropyl-3-[[1-(5-hydroxypentyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334827
1-cyclopropyl-3-[[3-(4-hydroxybutyl)imidazo[1,2-a]pyrazin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 57410250
4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155165050
3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155341648

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid (CID 146590421) is 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)n(Cc3ncc4ccccc4c3CCCCO)c3cc(F)c(F)cc32)CC1.
What is the InChIKey of 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is PKOUITFBVMRSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4/c28-21-13-24-25(14-22(21)29)33(18-8-10-31(11-9-18)27(36)37)26(35)32(24)16-23-20(7-3-4-12-34)19-6-2-1-5-17(19)15-30-23/h1-2,5-6,13-15,18,34H,3-4,7-12,16H2,(H,36,37).
What are the key properties of 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid?
4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 510.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146590421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).