6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione

C20H23Cl2N3O4 — CID 161233530

IUPAC6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione
SMILESO=C(CCl)CCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C20H23Cl2N3O4/c21-11-15(26)2-1-3-18(27)24-8-6-20(29,7-9-24)12-25-13-23-17-10-14(22)4-5-16(17)19(25)28/h4-5,10,13,29H,1-3,6-9,11-12H2
InChIKeyUZBLRKAEAJTGHK-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.38
Rot. Bonds7

About 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione

6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione (PubChem CID 161233530) has the molecular formula C20H23Cl2N3O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione.

Molecular Properties

Compound Name6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione
PubChem CID161233530
Molecular FormulaC20H23Cl2N3O4
Molecular Weight440.33 g/mol
Exact Mass439.11
IUPAC Name6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione
SMILESO=C(CCl)CCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C20H23Cl2N3O4/c21-11-15(26)2-1-3-18(27)24-8-6-20(29,7-9-24)12-25-13-23-17-10-14(22)4-5-16(17)19(25)28/h4-5,10,13,29H,1-3,6-9,11-12H2
InChIKeyUZBLRKAEAJTGHK-UHFFFAOYSA-N
XLogP2.38
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione?
The IUPAC name of 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione (CID 161233530) is 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione.
What is the SMILES notation for 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione?
The canonical SMILES for 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione is O=C(CCl)CCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1.
What is the InChIKey of 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione?
The InChIKey is UZBLRKAEAJTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4/c21-11-15(26)2-1-3-18(27)24-8-6-20(29,7-9-24)12-25-13-23-17-10-14(22)4-5-16(17)19(25)28/h4-5,10,13,29H,1-3,6-9,11-12H2.
What are the key properties of 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione?
6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione has a molecular weight of 440.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione is sourced from PubChem (CID 161233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).