2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C17H25N3O — CID 946339

IUPAC2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESC[C@@H]1C[C@H](C)CN(c2ncc3c(n2)CC(C)(C)CC3=O)C1
InChIInChI=1S/C17H25N3O/c1-11-5-12(2)10-20(9-11)16-18-8-13-14(19-16)6-17(3,4)7-15(13)21/h8,11-12H,5-7,9-10H2,1-4H3/t11-,12+
InChIKeyDIWMYELPXHLACN-TXEJJXNPSA-N
MW287.41 g/mol
LogP3.11
Rot. Bonds1

About 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 946339) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID946339
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESC[C@@H]1C[C@H](C)CN(c2ncc3c(n2)CC(C)(C)CC3=O)C1
InChIInChI=1S/C17H25N3O/c1-11-5-12(2)10-20(9-11)16-18-8-13-14(19-16)6-17(3,4)7-15(13)21/h8,11-12H,5-7,9-10H2,1-4H3/t11-,12+
InChIKeyDIWMYELPXHLACN-TXEJJXNPSA-N
XLogP3.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 946339) is 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one is C[C@@H]1C[C@H](C)CN(c2ncc3c(n2)CC(C)(C)CC3=O)C1.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is DIWMYELPXHLACN-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H25N3O/c1-11-5-12(2)10-20(9-11)16-18-8-13-14(19-16)6-17(3,4)7-15(13)21/h8,11-12H,5-7,9-10H2,1-4H3/t11-,12+.
What are the key properties of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 287.41 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 946339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).