4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C51H54N6O3 — CID 123607164

IUPAC4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-c2cn(CC3CCOC(c4ccc(-c5cn(CC6(C)CCCCC6)c6cc(-c7c(C)noc7C)cnc56)cc4)C3)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C51H54N6O3/c1-31-10-12-37(13-11-31)42-28-56(44-23-40(25-52-49(42)44)47-32(2)54-59-34(47)4)27-36-18-21-58-46(22-36)39-16-14-38(15-17-39)43-29-57(30-51(6)19-8-7-9-20-51)45-24-41(26-53-50(43)45)48-33(3)55-60-35(48)5/h10-17,23-26,28-29,36,46H,7-9,18-22,27,30H2,1-6H3
InChIKeyKIFZUUJINHTRPI-UHFFFAOYSA-N
MW799.03 g/mol
LogP12.71
Rot. Bonds9

About 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 123607164) has the molecular formula C51H54N6O3 and a molecular weight of 799.03 g/mol. Its IUPAC name is 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID123607164
Molecular FormulaC51H54N6O3
Molecular Weight799.03 g/mol
Exact Mass798.43
IUPAC Name4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-c2cn(CC3CCOC(c4ccc(-c5cn(CC6(C)CCCCC6)c6cc(-c7c(C)noc7C)cnc56)cc4)C3)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C51H54N6O3/c1-31-10-12-37(13-11-31)42-28-56(44-23-40(25-52-49(42)44)47-32(2)54-59-34(47)4)27-36-18-21-58-46(22-36)39-16-14-38(15-17-39)43-29-57(30-51(6)19-8-7-9-20-51)45-24-41(26-53-50(43)45)48-33(3)55-60-35(48)5/h10-17,23-26,28-29,36,46H,7-9,18-22,27,30H2,1-6H3
InChIKeyKIFZUUJINHTRPI-UHFFFAOYSA-N
XLogP12.71
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.03
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

Plx-51107
CID 90448953
US10112941, Example 1
CID 118196517
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
4-[2-[4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
CID 118059786
US10112941, Example 25
CID 118196372
US10112941, Example 343
CID 118196378
US10112941, Example 345
CID 118196421
US10112941, Example 147
CID 118196443
US10112941, Example 143
CID 118196659
US10112941, Example 149
CID 118196774

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 123607164) is 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1ccc(-c2cn(CC3CCOC(c4ccc(-c5cn(CC6(C)CCCCC6)c6cc(-c7c(C)noc7C)cnc56)cc4)C3)c3cc(-c4c(C)noc4C)cnc23)cc1.
What is the InChIKey of 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KIFZUUJINHTRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N6O3/c1-31-10-12-37(13-11-31)42-28-56(44-23-40(25-52-49(42)44)47-32(2)54-59-34(47)4)27-36-18-21-58-46(22-36)39-16-14-38(15-17-39)43-29-57(30-51(6)19-8-7-9-20-51)45-24-41(26-53-50(43)45)48-33(3)55-60-35(48)5/h10-17,23-26,28-29,36,46H,7-9,18-22,27,30H2,1-6H3.
What are the key properties of 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 799.03 g/mol, XLogP of 12.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]oxan-4-yl]methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 123607164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).