1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone

C23H29N3O2 — CID 87284414

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILES[H]/N=C1/c2cccnc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H29N3O2/c1-22(2,3)16-10-14(11-17(20(16)28)23(4,5)6)19(27)13-26-12-18-15(21(26)24)8-7-9-25-18/h7-11,24,28H,12-13H2,1-6H3/b24-21-
InChIKeyVSMPDYKQTMABMO-FLFQWRMESA-N
MW379.50 g/mol
LogP4.41
Rot. Bonds3

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 87284414) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
PubChem CID87284414
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILES[H]/N=C1/c2cccnc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H29N3O2/c1-22(2,3)16-10-14(11-17(20(16)28)23(4,5)6)19(27)13-26-12-18-15(21(26)24)8-7-9-25-18/h7-11,24,28H,12-13H2,1-6H3/b24-21-
InChIKeyVSMPDYKQTMABMO-FLFQWRMESA-N
XLogP4.41
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone (CID 87284414) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone is [H]/N=C1/c2cccnc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?
The InChIKey is VSMPDYKQTMABMO-FLFQWRMESA-N. The full InChI is InChI=1S/C23H29N3O2/c1-22(2,3)16-10-14(11-17(20(16)28)23(4,5)6)19(27)13-26-12-18-15(21(26)24)8-7-9-25-18/h7-11,24,28H,12-13H2,1-6H3/b24-21-.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone has a molecular weight of 379.50 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 87284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).