3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde

C49H68F2N10O6 — CID 154690611

IUPAC3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde
SMILESCC(O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)N(C)C5)c(C(F)F)cc43)nn2C2CCN(C3CCN(CCOc4cccc5c4C(O)[N+]([O-])(C4(C=O)CCC(O)NC4)C5)CC3)CC2)C1
InChIInChI=1S/C49H68F2N10O6/c1-32(63)58-21-14-41-40(28-58)47(59-16-5-7-33-24-38(35-26-54(2)55(3)27-35)39(46(50)51)25-42(33)59)53-60(41)37-12-19-57(20-13-37)36-10-17-56(18-11-36)22-23-67-43-8-4-6-34-29-61(66,48(65)45(34)43)49(31-62)15-9-44(64)52-30-49/h4,6,8,24-26,31-32,36-37,44,46,48,52,63-65H,5,7,9-23,27-30H2,1-3H3
InChIKeyWEHXNNGKYZZQLW-UHFFFAOYSA-N
MW931.14 g/mol
LogP4.37
Rot. Bonds12

About 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde

3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde (PubChem CID 154690611) has the molecular formula C49H68F2N10O6 and a molecular weight of 931.14 g/mol. Its IUPAC name is 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde.

Molecular Properties

Compound Name3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde
PubChem CID154690611
Molecular FormulaC49H68F2N10O6
Molecular Weight931.14 g/mol
Exact Mass930.53
IUPAC Name3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde
SMILESCC(O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)N(C)C5)c(C(F)F)cc43)nn2C2CCN(C3CCN(CCOc4cccc5c4C(O)[N+]([O-])(C4(C=O)CCC(O)NC4)C5)CC3)CC2)C1
InChIInChI=1S/C49H68F2N10O6/c1-32(63)58-21-14-41-40(28-58)47(59-16-5-7-33-24-38(35-26-54(2)55(3)27-35)39(46(50)51)25-42(33)59)53-60(41)37-12-19-57(20-13-37)36-10-17-56(18-11-36)22-23-67-43-8-4-6-34-29-61(66,48(65)45(34)43)49(31-62)15-9-44(64)52-30-49/h4,6,8,24-26,31-32,36-37,44,46,48,52,63-65H,5,7,9-23,27-30H2,1-3H3
InChIKeyWEHXNNGKYZZQLW-UHFFFAOYSA-N
XLogP4.37
TPSA159.34 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.14
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one
CID 154690295
4-[2-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167386032
3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171399512
(3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 177021484

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde?
The IUPAC name of 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde (CID 154690611) is 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde.
What is the SMILES notation for 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde?
The canonical SMILES for 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde is CC(O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)N(C)C5)c(C(F)F)cc43)nn2C2CCN(C3CCN(CCOc4cccc5c4C(O)[N+]([O-])(C4(C=O)CCC(O)NC4)C5)CC3)CC2)C1.
What is the InChIKey of 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde?
The InChIKey is WEHXNNGKYZZQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68F2N10O6/c1-32(63)58-21-14-41-40(28-58)47(59-16-5-7-33-24-38(35-26-54(2)55(3)27-35)39(46(50)51)25-42(33)59)53-60(41)37-12-19-57(20-13-37)36-10-17-56(18-11-36)22-23-67-43-8-4-6-34-29-61(66,48(65)45(34)43)49(31-62)15-9-44(64)52-30-49/h4,6,8,24-26,31-32,36-37,44,46,48,52,63-65H,5,7,9-23,27-30H2,1-3H3.
What are the key properties of 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde?
3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde has a molecular weight of 931.14 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[4-[4-[3-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1-hydroxy-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidine-3-carbaldehyde is sourced from PubChem (CID 154690611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).