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

C22H23N5O2 — CID 16658103

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1
InChIInChI=1S/C22H23N5O2/c1-29-18-8-9-20-19(11-18)21(28)27(13-16-6-3-2-5-15(16)12-23)22(25-20)26-10-4-7-17(24)14-26/h2-3,5-6,8-9,11,17H,4,7,10,13-14,24H2,1H3/t17-/m1/s1
InChIKeyKEHDIZISMAQBKX-QGZVFWFLSA-N
MW389.46 g/mol
LogP2.25
Rot. Bonds4

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

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 16658103) 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]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID16658103
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1
InChIInChI=1S/C22H23N5O2/c1-29-18-8-9-20-19(11-18)21(28)27(13-16-6-3-2-5-15(16)12-23)22(25-20)26-10-4-7-17(24)14-26/h2-3,5-6,8-9,11,17H,4,7,10,13-14,24H2,1H3/t17-/m1/s1
InChIKeyKEHDIZISMAQBKX-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 16658103) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is COc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is KEHDIZISMAQBKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-18-8-9-20-19(11-18)21(28)27(13-16-6-3-2-5-15(16)12-23)22(25-20)26-10-4-7-17(24)14-26/h2-3,5-6,8-9,11,17H,4,7,10,13-14,24H2,1H3/t17-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-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]-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 16658103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).