4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid

C17H19BrClN3O5S — CID 156506888

IUPAC4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CC(O)CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C17H19BrClN3O5S/c18-12-11(19)6-10-13(20-16(25)21-15(10)24)14(12)28-7-9(23)5-8-1-3-22(4-2-8)17(26)27/h6,8-9,23H,1-5,7H2,(H,26,27)(H2,20,21,24,25)
InChIKeyOSZXWMWPTZWNGX-UHFFFAOYSA-N
MW492.78 g/mol
LogP2.87
Rot. Bonds5

About 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid

4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid (PubChem CID 156506888) has the molecular formula C17H19BrClN3O5S and a molecular weight of 492.78 g/mol. Its IUPAC name is 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid
PubChem CID156506888
Molecular FormulaC17H19BrClN3O5S
Molecular Weight492.78 g/mol
Exact Mass490.99
IUPAC Name4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CC(O)CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C17H19BrClN3O5S/c18-12-11(19)6-10-13(20-16(25)21-15(10)24)14(12)28-7-9(23)5-8-1-3-22(4-2-8)17(26)27/h6,8-9,23H,1-5,7H2,(H,26,27)(H2,20,21,24,25)
InChIKeyOSZXWMWPTZWNGX-UHFFFAOYSA-N
XLogP2.87
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.78
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid (CID 156506888) is 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CC(O)CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)[nH]c23)CC1.
What is the InChIKey of 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid?
The InChIKey is OSZXWMWPTZWNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3O5S/c18-12-11(19)6-10-13(20-16(25)21-15(10)24)14(12)28-7-9(23)5-8-1-3-22(4-2-8)17(26)27/h6,8-9,23H,1-5,7H2,(H,26,27)(H2,20,21,24,25).
What are the key properties of 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid?
4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid has a molecular weight of 492.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7-bromo-6-chloro-2,4-dioxo-1H-quinazolin-8-yl)sulfanyl]-2-hydroxypropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 156506888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).