2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C13H20N4O — CID 136910349

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESN[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)C1
InChIInChI=1S/C13H20N4O/c14-9-4-3-7-17(8-9)13-15-11-6-2-1-5-10(11)12(18)16-13/h9H,1-8,14H2,(H,15,16,18)/t9-/m1/s1
InChIKeyIMZDGSSWZPDKKX-SECBINFHSA-N
MW248.33 g/mol
LogP0.58
Rot. Bonds1

About 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136910349) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136910349
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESN[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)C1
InChIInChI=1S/C13H20N4O/c14-9-4-3-7-17(8-9)13-15-11-6-2-1-5-10(11)12(18)16-13/h9H,1-8,14H2,(H,15,16,18)/t9-/m1/s1
InChIKeyIMZDGSSWZPDKKX-SECBINFHSA-N
XLogP0.58
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136910349) is 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is N[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is IMZDGSSWZPDKKX-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N4O/c14-9-4-3-7-17(8-9)13-15-11-6-2-1-5-10(11)12(18)16-13/h9H,1-8,14H2,(H,15,16,18)/t9-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 248.33 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136910349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).