2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid

C28H34N4O4 — CID 67139812

IUPAC2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
SMILES[H]/N=C1\c2nc(C3CC3)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C(C)(C)C(=O)O
InChIInChI=1S/C28H34N4O4/c1-27(2,3)19-12-18(13-21-24(19)36-11-10-32(21)28(4,5)26(34)35)22(33)15-31-14-17-8-9-20(16-6-7-16)30-23(17)25(31)29/h8-9,12-13,16,29H,6-7,10-11,14-15H2,1-5H3,(H,34,35)/b29-25+
InChIKeyPICRGIIIMVUALT-XLVZBRSZSA-N
MW490.60 g/mol
LogP4.34
Rot. Bonds6

About 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid

2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid (PubChem CID 67139812) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
PubChem CID67139812
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
SMILES[H]/N=C1\c2nc(C3CC3)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C(C)(C)C(=O)O
InChIInChI=1S/C28H34N4O4/c1-27(2,3)19-12-18(13-21-24(19)36-11-10-32(21)28(4,5)26(34)35)22(33)15-31-14-17-8-9-20(16-6-7-16)30-23(17)25(31)29/h8-9,12-13,16,29H,6-7,10-11,14-15H2,1-5H3,(H,34,35)/b29-25+
InChIKeyPICRGIIIMVUALT-XLVZBRSZSA-N
XLogP4.34
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid (CID 67139812) is 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid is [H]/N=C1\c2nc(C3CC3)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C(C)(C)C(=O)O.
What is the InChIKey of 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
The InChIKey is PICRGIIIMVUALT-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-27(2,3)19-12-18(13-21-24(19)36-11-10-32(21)28(4,5)26(34)35)22(33)15-31-14-17-8-9-20(16-6-7-16)30-23(17)25(31)29/h8-9,12-13,16,29H,6-7,10-11,14-15H2,1-5H3,(H,34,35)/b29-25+.
What are the key properties of 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid has a molecular weight of 490.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-tert-butyl-6-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 67139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).