2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide

C19H22Cl2N4O4 — CID 138513049

IUPAC2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide
SMILESO=C(CCl)NCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C19H22Cl2N4O4/c20-10-16(26)22-6-3-17(27)24-7-4-19(29,5-8-24)11-25-12-23-15-9-13(21)1-2-14(15)18(25)28/h1-2,9,12,29H,3-8,10-11H2,(H,22,26)
InChIKeyAYHQEMIIFMFTKJ-UHFFFAOYSA-N
MW441.32 g/mol
LogP1.15
Rot. Bonds6

About 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide

2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide (PubChem CID 138513049) has the molecular formula C19H22Cl2N4O4 and a molecular weight of 441.32 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide
PubChem CID138513049
Molecular FormulaC19H22Cl2N4O4
Molecular Weight441.32 g/mol
Exact Mass440.10
IUPAC Name2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide
SMILESO=C(CCl)NCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C19H22Cl2N4O4/c20-10-16(26)22-6-3-17(27)24-7-4-19(29,5-8-24)11-25-12-23-15-9-13(21)1-2-14(15)18(25)28/h1-2,9,12,29H,3-8,10-11H2,(H,22,26)
InChIKeyAYHQEMIIFMFTKJ-UHFFFAOYSA-N
XLogP1.15
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione
CID 161233530
7-chloro-3-[[1-[3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 138512908
N-benzyl-4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 138512888
1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione
CID 158798517
3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile
CID 158450776
9-chloro-N-[2-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 138513091
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 138513046
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1R)-1-phenylethyl]piperidine-1-carboxamide
CID 155263347
tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 162478044
7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
CID 167256111
2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide
CID 138513041
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide?
The IUPAC name of 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide (CID 138513049) is 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide is O=C(CCl)NCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1.
What is the InChIKey of 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide?
The InChIKey is AYHQEMIIFMFTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O4/c20-10-16(26)22-6-3-17(27)24-7-4-19(29,5-8-24)11-25-12-23-15-9-13(21)1-2-14(15)18(25)28/h1-2,9,12,29H,3-8,10-11H2,(H,22,26).
What are the key properties of 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide?
2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide has a molecular weight of 441.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 138513049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).