(7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one

C22H25N3O — CID 29109580

IUPAC(7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESC[C@@H]1CCCCN1c1ncc2c(n1)C[C@H](/C=C/c1ccccc1)CC2=O
InChIInChI=1S/C22H25N3O/c1-16-7-5-6-12-25(16)22-23-15-19-20(24-22)13-18(14-21(19)26)11-10-17-8-3-2-4-9-17/h2-4,8-11,15-16,18H,5-7,12-14H2,1H3/b11-10+/t16-,18+/m1/s1
InChIKeyDFGAGBVZPFPGFK-LELNBSJKSA-N
MW347.46 g/mol
LogP4.31
Rot. Bonds3

About (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 29109580) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID29109580
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESC[C@@H]1CCCCN1c1ncc2c(n1)C[C@H](/C=C/c1ccccc1)CC2=O
InChIInChI=1S/C22H25N3O/c1-16-7-5-6-12-25(16)22-23-15-19-20(24-22)13-18(14-21(19)26)11-10-17-8-3-2-4-9-17/h2-4,8-11,15-16,18H,5-7,12-14H2,1H3/b11-10+/t16-,18+/m1/s1
InChIKeyDFGAGBVZPFPGFK-LELNBSJKSA-N
XLogP4.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one (CID 29109580) is (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one is C[C@@H]1CCCCN1c1ncc2c(n1)C[C@H](/C=C/c1ccccc1)CC2=O.
What is the InChIKey of (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is DFGAGBVZPFPGFK-LELNBSJKSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-7-5-6-12-25(16)22-23-15-19-20(24-22)13-18(14-21(19)26)11-10-17-8-3-2-4-9-17/h2-4,8-11,15-16,18H,5-7,12-14H2,1H3/b11-10+/t16-,18+/m1/s1.
What are the key properties of (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 347.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(2R)-2-methylpiperidin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 29109580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).