2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

C27H21N5O3 — CID 122192958

IUPAC2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc2c(=O)n(-c3ccc4c(cnn4[11CH3])c3)c(CCN3C(=O)c4ccccc4C3=O)nc2c1
InChIInChI=1S/C27H21N5O3/c1-16-7-9-21-22(13-16)29-24(11-12-31-25(33)19-5-3-4-6-20(19)26(31)34)32(27(21)35)18-8-10-23-17(14-18)15-28-30(23)2/h3-10,13-15H,11-12H2,1-2H3/i2-1
InChIKeyAIVOTVAEILDESY-JVVVGQRLSA-N
MW462.50 g/mol
LogP3.42
Rot. Bonds4

About 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 122192958) has the molecular formula C27H21N5O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID122192958
Molecular FormulaC27H21N5O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc2c(=O)n(-c3ccc4c(cnn4[11CH3])c3)c(CCN3C(=O)c4ccccc4C3=O)nc2c1
InChIInChI=1S/C27H21N5O3/c1-16-7-9-21-22(13-16)29-24(11-12-31-25(33)19-5-3-4-6-20(19)26(31)34)32(27(21)35)18-8-10-23-17(14-18)15-28-30(23)2/h3-10,13-15H,11-12H2,1-2H3/i2-1
InChIKeyAIVOTVAEILDESY-JVVVGQRLSA-N
XLogP3.42
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
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 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 122192958) is 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is Cc1ccc2c(=O)n(-c3ccc4c(cnn4[11CH3])c3)c(CCN3C(=O)c4ccccc4C3=O)nc2c1.
What is the InChIKey of 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is AIVOTVAEILDESY-JVVVGQRLSA-N. The full InChI is InChI=1S/C27H21N5O3/c1-16-7-9-21-22(13-16)29-24(11-12-31-25(33)19-5-3-4-6-20(19)26(31)34)32(27(21)35)18-8-10-23-17(14-18)15-28-30(23)2/h3-10,13-15H,11-12H2,1-2H3/i2-1.
What are the key properties of 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 462.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122192958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).