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

C25H34N4O2 — CID 87284604

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILES[H]/N=C1/c2nc(NCC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34N4O2/c1-8-27-20-10-9-15-13-29(23(26)21(15)28-20)14-19(30)16-11-17(24(2,3)4)22(31)18(12-16)25(5,6)7/h9-12,26,31H,8,13-14H2,1-7H3,(H,27,28)/b26-23-
InChIKeyOKFYAPLIMMRYQT-RWEWTDSWSA-N
MW422.57 g/mol
LogP4.84
Rot. Bonds5

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 87284604) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID87284604
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILES[H]/N=C1/c2nc(NCC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34N4O2/c1-8-27-20-10-9-15-13-29(23(26)21(15)28-20)14-19(30)16-11-17(24(2,3)4)22(31)18(12-16)25(5,6)7/h9-12,26,31H,8,13-14H2,1-7H3,(H,27,28)/b26-23-
InChIKeyOKFYAPLIMMRYQT-RWEWTDSWSA-N
XLogP4.84
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 87284604) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is [H]/N=C1/c2nc(NCC)ccc2CN1CC(=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-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is OKFYAPLIMMRYQT-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-8-27-20-10-9-15-13-29(23(26)21(15)28-20)14-19(30)16-11-17(24(2,3)4)22(31)18(12-16)25(5,6)7/h9-12,26,31H,8,13-14H2,1-7H3,(H,27,28)/b26-23-.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 87284604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).