1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride

C23H30ClN3O3 — CID 87283831

IUPAC1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride
SMILESCl.[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(CCOC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H29N3O3.ClH/c1-14-6-7-16-12-26(22(24)20(16)25-14)13-19(27)17-10-15(8-9-29-5)21(28)18(11-17)23(2,3)4;/h6-7,10-11,24,28H,8-9,12-13H2,1-5H3;1H/b24-22-;
InChIKeyIMXDYDMBAQGSPN-WKKHQKTCSA-N
MW431.96 g/mol
LogP4.03
Rot. Bonds6

About 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride

1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride (PubChem CID 87283831) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride
PubChem CID87283831
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride
SMILESCl.[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(CCOC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H29N3O3.ClH/c1-14-6-7-16-12-26(22(24)20(16)25-14)13-19(27)17-10-15(8-9-29-5)21(28)18(11-17)23(2,3)4;/h6-7,10-11,24,28H,8-9,12-13H2,1-5H3;1H/b24-22-;
InChIKeyIMXDYDMBAQGSPN-WKKHQKTCSA-N
XLogP4.03
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride?
The IUPAC name of 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride (CID 87283831) is 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride is Cl.[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(CCOC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride?
The InChIKey is IMXDYDMBAQGSPN-WKKHQKTCSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH/c1-14-6-7-16-12-26(22(24)20(16)25-14)13-19(27)17-10-15(8-9-29-5)21(28)18(11-17)23(2,3)4;/h6-7,10-11,24,28H,8-9,12-13H2,1-5H3;1H/b24-22-;.
What are the key properties of 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride?
1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride is sourced from PubChem (CID 87283831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).