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

C27H39Cl2N5O2 — CID 87283919

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride (PubChem CID 87283919) has the molecular formula C27H39Cl2N5O2 and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride
• PubChem CID: 87283919
• Molecular Formula: C27H39Cl2N5O2
• Molecular Weight: 536.55 g/mol
• Exact Mass: 535.25
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C1/c2nc(N3CCNCC3)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C27H37N5O2.2ClH/c1-26(2,3)19-13-18(14-20(24(19)34)27(4,5)6)21(33)16-32-15-17-7-8-22(30-23(17)25(32)28)31-11-9-29-10-12-31;;/h7-8,13-14,28-29,34H,9-12,15-16H2,1-6H3;2*1H/b28-25-
• InChIKey: XVIRFSIYBYZDBG-QQLFSYIZSA-N
• XLogP: 4.66
• TPSA: 92.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride (CID 87283919) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride.

What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride?

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride is Cl.Cl.[H]/N=C1/c2nc(N3CCNCC3)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-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride?

The InChIKey is XVIRFSIYBYZDBG-QQLFSYIZSA-N. The full InChI is InChI=1S/C27H37N5O2.2ClH/c1-26(2,3)19-13-18(14-20(24(19)34)27(4,5)6)21(33)16-32-15-17-7-8-22(30-23(17)25(32)28)31-11-9-29-10-12-31;;/h7-8,13-14,28-29,34H,9-12,15-16H2,1-6H3;2*1H/b28-25-;;.

What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride?

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride has a molecular weight of 536.55 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride is sourced from PubChem (CID 87283919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).