2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile

C22H23N5O2 — CID 23647313

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc12
InChIInChI=1S/C22H23N5O2/c1-29-19-10-4-9-18-20(19)25-22(26-11-5-8-17(24)14-26)27(21(18)28)13-16-7-3-2-6-15(16)12-23/h2-4,6-7,9-10,17H,5,8,11,13-14,24H2,1H3/t17-/m1/s1
InChIKeyCWYRIAXMURYWCO-QGZVFWFLSA-N
MW389.46 g/mol
LogP2.25
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 23647313) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID23647313
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc12
InChIInChI=1S/C22H23N5O2/c1-29-19-10-4-9-18-20(19)25-22(26-11-5-8-17(24)14-26)27(21(18)28)13-16-7-3-2-6-15(16)12-23/h2-4,6-7,9-10,17H,5,8,11,13-14,24H2,1H3/t17-/m1/s1
InChIKeyCWYRIAXMURYWCO-QGZVFWFLSA-N
XLogP2.25
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 23647313) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is COc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc12.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is CWYRIAXMURYWCO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-19-10-4-9-18-20(19)25-22(26-11-5-8-17(24)14-26)27(21(18)28)13-16-7-3-2-6-15(16)12-23/h2-4,6-7,9-10,17H,5,8,11,13-14,24H2,1H3/t17-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 23647313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).