2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide

C23H21N5O5 — CID 127254521

IUPAC2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cnn(C)c3)C21
InChIInChI=1S/C23H21N5O5/c1-26-11-13(10-24-26)25-18(29)12-27-21-15-8-9-17(32-2)20(33-3)19(15)23(31)28(21)16-7-5-4-6-14(16)22(27)30/h4-11,21H,12H2,1-3H3,(H,25,29)
InChIKeyHYKXMRBNHYDCSO-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.19
Rot. Bonds5

About 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 127254521) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID127254521
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cnn(C)c3)C21
InChIInChI=1S/C23H21N5O5/c1-26-11-13(10-24-26)25-18(29)12-27-21-15-8-9-17(32-2)20(33-3)19(15)23(31)28(21)16-7-5-4-6-14(16)22(27)30/h4-11,21H,12H2,1-3H3,(H,25,29)
InChIKeyHYKXMRBNHYDCSO-UHFFFAOYSA-N
XLogP2.19
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide (CID 127254521) is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cnn(C)c3)C21.
What is the InChIKey of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is HYKXMRBNHYDCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-26-11-13(10-24-26)25-18(29)12-27-21-15-8-9-17(32-2)20(33-3)19(15)23(31)28(21)16-7-5-4-6-14(16)22(27)30/h4-11,21H,12H2,1-3H3,(H,25,29).
What are the key properties of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide?
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 447.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 127254521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).