6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride

C17H23Cl2N3O3 — CID 159583169

IUPAC6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
SMILESCc1cc2ncn(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)c(=O)c2cc1Cl.Cl
InChIInChI=1S/C17H22ClN3O3.ClH/c1-10-5-14-12(7-13(10)18)17(24)21(9-20-14)8-11(22)6-15-16(23)3-2-4-19-15;/h5,7,9,11,15-16,19,22-23H,2-4,6,8H2,1H3;1H/t11-,15+,16-;/m0./s1
InChIKeyCBRVDZGPSDZLDZ-XOYFWFMASA-N
MW388.30 g/mol
LogP1.64
Rot. Bonds4

About 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride

6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride (PubChem CID 159583169) has the molecular formula C17H23Cl2N3O3 and a molecular weight of 388.30 g/mol. Its IUPAC name is 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
PubChem CID159583169
Molecular FormulaC17H23Cl2N3O3
Molecular Weight388.30 g/mol
Exact Mass387.11
IUPAC Name6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
SMILESCc1cc2ncn(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)c(=O)c2cc1Cl.Cl
InChIInChI=1S/C17H22ClN3O3.ClH/c1-10-5-14-12(7-13(10)18)17(24)21(9-20-14)8-11(22)6-15-16(23)3-2-4-19-15;/h5,7,9,11,15-16,19,22-23H,2-4,6,8H2,1H3;1H/t11-,15+,16-;/m0./s1
InChIKeyCBRVDZGPSDZLDZ-XOYFWFMASA-N
XLogP1.64
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride?
The IUPAC name of 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride (CID 159583169) is 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride.
What is the SMILES notation for 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride?
The canonical SMILES for 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride is Cc1cc2ncn(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)c(=O)c2cc1Cl.Cl.
What is the InChIKey of 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride?
The InChIKey is CBRVDZGPSDZLDZ-XOYFWFMASA-N. The full InChI is InChI=1S/C17H22ClN3O3.ClH/c1-10-5-14-12(7-13(10)18)17(24)21(9-20-14)8-11(22)6-15-16(23)3-2-4-19-15;/h5,7,9,11,15-16,19,22-23H,2-4,6,8H2,1H3;1H/t11-,15+,16-;/m0./s1.
What are the key properties of 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride?
6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride has a molecular weight of 388.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride is sourced from PubChem (CID 159583169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).