2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile

C23H25N5O3 — CID 16658105

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC
InChIInChI=1S/C23H25N5O3/c1-30-20-10-18-19(11-21(20)31-2)26-23(27-9-5-8-17(25)14-27)28(22(18)29)13-16-7-4-3-6-15(16)12-24/h3-4,6-7,10-11,17H,5,8-9,13-14,25H2,1-2H3/t17-/m1/s1
InChIKeyPHJKYNSEJIZCAD-QGZVFWFLSA-N
MW419.49 g/mol
LogP2.26
Rot. Bonds5

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 16658105) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID16658105
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC
InChIInChI=1S/C23H25N5O3/c1-30-20-10-18-19(11-21(20)31-2)26-23(27-9-5-8-17(25)14-27)28(22(18)29)13-16-7-4-3-6-15(16)12-24/h3-4,6-7,10-11,17H,5,8-9,13-14,25H2,1-2H3/t17-/m1/s1
InChIKeyPHJKYNSEJIZCAD-QGZVFWFLSA-N
XLogP2.26
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 16658105) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is COc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is PHJKYNSEJIZCAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-30-20-10-18-19(11-21(20)31-2)26-23(27-9-5-8-17(25)14-27)28(22(18)29)13-16-7-4-3-6-15(16)12-24/h3-4,6-7,10-11,17H,5,8-9,13-14,25H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 419.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,7-dimethoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 16658105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).