5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C37H42Cl2N4O7 — CID 129020657

IUPAC5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CO)cc2Cl)cccc1-c1cccc(OCCCNCC(O)CO)c1Cl
InChIInChI=1S/C37H42Cl2N4O7/c1-24-27(5-2-6-31(24)32-7-3-8-34(37(32)39)48-10-4-9-41-18-29(46)20-44)23-50-36-13-35(49-22-26-11-25(14-40)15-42-16-26)28(12-33(36)38)17-43-19-30(47)21-45/h2-3,5-8,11-13,15-16,29-30,41,43-47H,4,9-10,17-23H2,1H3
InChIKeyHBKGBUFQYYCWCZ-UHFFFAOYSA-N
MW725.67 g/mol
LogP4.55
Rot. Bonds20

About 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020657) has the molecular formula C37H42Cl2N4O7 and a molecular weight of 725.67 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID129020657
Molecular FormulaC37H42Cl2N4O7
Molecular Weight725.67 g/mol
Exact Mass724.24
IUPAC Name5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CO)cc2Cl)cccc1-c1cccc(OCCCNCC(O)CO)c1Cl
InChIInChI=1S/C37H42Cl2N4O7/c1-24-27(5-2-6-31(24)32-7-3-8-34(37(32)39)48-10-4-9-41-18-29(46)20-44)23-50-36-13-35(49-22-26-11-25(14-40)15-42-16-26)28(12-33(36)38)17-43-19-30(47)21-45/h2-3,5-8,11-13,15-16,29-30,41,43-47H,4,9-10,17-23H2,1H3
InChIKeyHBKGBUFQYYCWCZ-UHFFFAOYSA-N
XLogP4.55
TPSA169.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.67
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020338
(2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[[(2S)-2,3-dihydroxypropyl]amino]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020418
(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[[(2S)-2,3-dihydroxypropyl]amino]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020515
2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020421
3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide
CID 129020231
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134230985
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135361897
4-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxybutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 167160212
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 142459976
5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 161308813
methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate
CID 152896938
1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020636

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129020657) is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CO)cc2Cl)cccc1-c1cccc(OCCCNCC(O)CO)c1Cl.
What is the InChIKey of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is HBKGBUFQYYCWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N4O7/c1-24-27(5-2-6-31(24)32-7-3-8-34(37(32)39)48-10-4-9-41-18-29(46)20-44)23-50-36-13-35(49-22-26-11-25(14-40)15-42-16-26)28(12-33(36)38)17-43-19-30(47)21-45/h2-3,5-8,11-13,15-16,29-30,41,43-47H,4,9-10,17-23H2,1H3.
What are the key properties of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 725.67 g/mol, XLogP of 4.55, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).