1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C59H89N9O3 — CID 158200591

IUPAC1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)(C)c1ccnc2c1CC(=O)N2C(C)(C)C.CC(C)(C)c1ccnc2c1CC(=O)N2C(C)(C)C.CC(C)(C)c1ccnc2c1CCN2C(C)(C)C.CC(C)(C)c1ncnc2c1CC(=O)N2C(C)(C)C
InChIInChI=1S/2C15H22N2O.C15H24N2.C14H21N3O/c2*1-14(2,3)11-7-8-16-13-10(11)9-12(18)17(13)15(4,5)6;1-14(2,3)12-7-9-16-13-11(12)8-10-17(13)15(4,5)6;1-13(2,3)11-9-7-10(18)17(14(4,5)6)12(9)16-8-15-11/h2*7-8H,9H2,1-6H3;7,9H,8,10H2,1-6H3;8H,7H2,1-6H3
InChIKeyGAWPPHXDEXLMTO-UHFFFAOYSA-N
MW972.42 g/mol
LogP12.14
Rot. Bonds

About 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158200591) has the molecular formula C59H89N9O3 and a molecular weight of 972.42 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158200591
Molecular FormulaC59H89N9O3
Molecular Weight972.42 g/mol
Exact Mass971.71
IUPAC Name1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)(C)c1ccnc2c1CC(=O)N2C(C)(C)C.CC(C)(C)c1ccnc2c1CC(=O)N2C(C)(C)C.CC(C)(C)c1ccnc2c1CCN2C(C)(C)C.CC(C)(C)c1ncnc2c1CC(=O)N2C(C)(C)C
InChIInChI=1S/2C15H22N2O.C15H24N2.C14H21N3O/c2*1-14(2,3)11-7-8-16-13-10(11)9-12(18)17(13)15(4,5)6;1-14(2,3)12-7-9-16-13-11(12)8-10-17(13)15(4,5)6;1-13(2,3)11-9-7-10(18)17(14(4,5)6)12(9)16-8-15-11/h2*7-8H,9H2,1-6H3;7,9H,8,10H2,1-6H3;8H,7H2,1-6H3
InChIKeyGAWPPHXDEXLMTO-UHFFFAOYSA-N
XLogP12.14
TPSA128.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.42
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158200591) is 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)(C)c1ccnc2c1CC(=O)N2C(C)(C)C.CC(C)(C)c1ccnc2c1CC(=O)N2C(C)(C)C.CC(C)(C)c1ccnc2c1CCN2C(C)(C)C.CC(C)(C)c1ncnc2c1CC(=O)N2C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GAWPPHXDEXLMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22N2O.C15H24N2.C14H21N3O/c2*1-14(2,3)11-7-8-16-13-10(11)9-12(18)17(13)15(4,5)6;1-14(2,3)12-7-9-16-13-11(12)8-10-17(13)15(4,5)6;1-13(2,3)11-9-7-10(18)17(14(4,5)6)12(9)16-8-15-11/h2*7-8H,9H2,1-6H3;7,9H,8,10H2,1-6H3;8H,7H2,1-6H3.
What are the key properties of 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 972.42 g/mol, XLogP of 12.14, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,3-dihydropyrrolo[2,3-b]pyridine;bis(1,4-ditert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one);4,7-ditert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158200591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).