7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C24H16N6O5 — CID 59461963

IUPAC7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(N5C(=O)c6ccccc6C5=O)c[nH]c34)cc2N1
InChIInChI=1S/C24H16N6O5/c31-18-10-35-17-6-5-12(7-15(17)29-18)8-26-22(32)21-20-19(27-11-28-21)16(9-25-20)30-23(33)13-3-1-2-4-14(13)24(30)34/h1-7,9,11,25H,8,10H2,(H,26,32)(H,29,31)
InChIKeyAZTKCNWSWOVEDV-UHFFFAOYSA-N
MW468.43 g/mol
LogP2.02
Rot. Bonds4

About 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59461963) has the molecular formula C24H16N6O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59461963
Molecular FormulaC24H16N6O5
Molecular Weight468.43 g/mol
Exact Mass468.12
IUPAC Name7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(N5C(=O)c6ccccc6C5=O)c[nH]c34)cc2N1
InChIInChI=1S/C24H16N6O5/c31-18-10-35-17-6-5-12(7-15(17)29-18)8-26-22(32)21-20-19(27-11-28-21)16(9-25-20)30-23(33)13-3-1-2-4-14(13)24(30)34/h1-7,9,11,25H,8,10H2,(H,26,32)(H,29,31)
InChIKeyAZTKCNWSWOVEDV-UHFFFAOYSA-N
XLogP2.02
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59461963) is 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(N5C(=O)c6ccccc6C5=O)c[nH]c34)cc2N1.
What is the InChIKey of 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is AZTKCNWSWOVEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O5/c31-18-10-35-17-6-5-12(7-15(17)29-18)8-26-22(32)21-20-19(27-11-28-21)16(9-25-20)30-23(33)13-3-1-2-4-14(13)24(30)34/h1-7,9,11,25H,8,10H2,(H,26,32)(H,29,31).
What are the key properties of 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 468.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59461963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).