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

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

2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 67137635) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name	2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
PubChem CID	67137635
Molecular Formula	C28H35N5O6
Molecular Weight	537.62 g/mol
Exact Mass	537.26
IUPAC Name	2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
SMILES	[H]/N=C1\c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(CC(=O)O)CN2C
InChI	InChI=1S/C28H35N5O6/c1-7-38-21-10-16-12-33(26(29)23(16)31-24(21)27(37)30-5)14-20(34)15-8-18(28(2,3)4)25-19(9-15)32(6)13-17(39-25)11-22(35)36/h8-10,17,29H,7,11-14H2,1-6H3,(H,30,37)(H,35,36)/b29-26+
InChIKey	ZGQPDKKQFFWMNX-PBBVDAKRSA-N
XLogP	2.83
TPSA	145.15 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

The IUPAC name of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (CID 67137635) is 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

What is the SMILES notation for 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

The canonical SMILES for 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is [H]/N=C1\c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(CC(=O)O)CN2C.

What is the InChIKey of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

The InChIKey is ZGQPDKKQFFWMNX-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-7-38-21-10-16-12-33(26(29)23(16)31-24(21)27(37)30-5)14-20(34)15-8-18(28(2,3)4)25-19(9-15)32(6)13-17(39-25)11-22(35)36/h8-10,17,29H,7,11-14H2,1-6H3,(H,30,37)(H,35,36)/b29-26+.

What are the key properties of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 537.62 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 67137635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).