5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one

C21H21N5O — CID 175840473

IUPAC5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one
SMILESNc1nc(-c2ccc3c(c2)CN(C2CCCNC2)C3=O)nc2ccccc12
InChIInChI=1S/C21H21N5O/c22-19-17-5-1-2-6-18(17)24-20(25-19)13-7-8-16-14(10-13)12-26(21(16)27)15-4-3-9-23-11-15/h1-2,5-8,10,15,23H,3-4,9,11-12H2,(H2,22,24,25)
InChIKeySQXZQYKTNOEQIY-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.59
Rot. Bonds2

About 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one

5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175840473) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175840473
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one
SMILESNc1nc(-c2ccc3c(c2)CN(C2CCCNC2)C3=O)nc2ccccc12
InChIInChI=1S/C21H21N5O/c22-19-17-5-1-2-6-18(17)24-20(25-19)13-7-8-16-14(10-13)12-26(21(16)27)15-4-3-9-23-11-15/h1-2,5-8,10,15,23H,3-4,9,11-12H2,(H2,22,24,25)
InChIKeySQXZQYKTNOEQIY-UHFFFAOYSA-N
XLogP2.59
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one (CID 175840473) is 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one is Nc1nc(-c2ccc3c(c2)CN(C2CCCNC2)C3=O)nc2ccccc12.
What is the InChIKey of 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is SQXZQYKTNOEQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c22-19-17-5-1-2-6-18(17)24-20(25-19)13-7-8-16-14(10-13)12-26(21(16)27)15-4-3-9-23-11-15/h1-2,5-8,10,15,23H,3-4,9,11-12H2,(H2,22,24,25).
What are the key properties of 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one?
5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 359.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175840473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).