5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H47ClN6O4 — CID 138616895

IUPAC5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCc2cn(C)cn2)cc1Cl
InChIInChI=1S/C43H47ClN6O4/c1-29-35(6-4-9-40(29)52-17-5-14-50-15-12-34(51)13-16-50)36-7-3-8-38-37(36)10-11-41(38)54-43-20-42(53-27-31-18-30(21-45)22-46-23-31)32(19-39(43)44)24-47-25-33-26-49(2)28-48-33/h3-4,6-9,18-20,22-23,26,28,34,41,47,51H,5,10-17,24-25,27H2,1-2H3/t41-/m0/s1
InChIKeyIFHCZYFRYXMJNN-RWYGWLOXSA-N
MW747.34 g/mol
LogP7.48
Rot. Bonds15

About 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616895) has the molecular formula C43H47ClN6O4 and a molecular weight of 747.34 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID138616895
Molecular FormulaC43H47ClN6O4
Molecular Weight747.34 g/mol
Exact Mass746.33
IUPAC Name5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCc2cn(C)cn2)cc1Cl
InChIInChI=1S/C43H47ClN6O4/c1-29-35(6-4-9-40(29)52-17-5-14-50-15-12-34(51)13-16-50)36-7-3-8-38-37(36)10-11-41(38)54-43-20-42(53-27-31-18-30(21-45)22-46-23-31)32(19-39(43)44)24-47-25-33-26-49(2)28-48-33/h3-4,6-9,18-20,22-23,26,28,34,41,47,51H,5,10-17,24-25,27H2,1-2H3/t41-/m0/s1
InChIKeyIFHCZYFRYXMJNN-RWYGWLOXSA-N
XLogP7.48
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.34
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616895) is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCc2cn(C)cn2)cc1Cl.
What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is IFHCZYFRYXMJNN-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H47ClN6O4/c1-29-35(6-4-9-40(29)52-17-5-14-50-15-12-34(51)13-16-50)36-7-3-8-38-37(36)10-11-41(38)54-43-20-42(53-27-31-18-30(21-45)22-46-23-31)32(19-39(43)44)24-47-25-33-26-49(2)28-48-33/h3-4,6-9,18-20,22-23,26,28,34,41,47,51H,5,10-17,24-25,27H2,1-2H3/t41-/m0/s1.
What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 747.34 g/mol, XLogP of 7.48, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methylimidazol-4-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).