[1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid

C26H28BrN3O5 — CID 67538716

IUPAC[1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)c(Br)cc3ccccc32)CC1
InChIInChI=1S/C26H28BrN3O5/c27-21-16-19-3-1-2-4-22(19)29(25(21)31)12-11-28-9-7-20(8-10-28)30(26(32)33)17-18-5-6-23-24(15-18)35-14-13-34-23/h1-6,15-16,20H,7-14,17H2,(H,32,33)
InChIKeyYONGRYPHIBCIRV-UHFFFAOYSA-N
MW542.43 g/mol
LogP4.18
Rot. Bonds6

About [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid

[1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (PubChem CID 67538716) has the molecular formula C26H28BrN3O5 and a molecular weight of 542.43 g/mol. Its IUPAC name is [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
PubChem CID67538716
Molecular FormulaC26H28BrN3O5
Molecular Weight542.43 g/mol
Exact Mass541.12
IUPAC Name[1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)c(Br)cc3ccccc32)CC1
InChIInChI=1S/C26H28BrN3O5/c27-21-16-19-3-1-2-4-22(19)29(25(21)31)12-11-28-9-7-20(8-10-28)30(26(32)33)17-18-5-6-23-24(15-18)35-14-13-34-23/h1-6,15-16,20H,7-14,17H2,(H,32,33)
InChIKeyYONGRYPHIBCIRV-UHFFFAOYSA-N
XLogP4.18
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 69289891
[1-[2-(4-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
CID 67540494
[1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
CID 67539492
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 69289795
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 67538950
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid
CID 87768541
[2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
CID 67538996
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398272
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398086
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(4-methyl-2-oxo-7-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59397890
[1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
CID 67538949
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoxalin-2-one
CID 59398270

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
The IUPAC name of [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (CID 67538716) is [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.
What is the SMILES notation for [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
The canonical SMILES for [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is O=C(O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)c(Br)cc3ccccc32)CC1.
What is the InChIKey of [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
The InChIKey is YONGRYPHIBCIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5/c27-21-16-19-3-1-2-4-22(19)29(25(21)31)12-11-28-9-7-20(8-10-28)30(26(32)33)17-18-5-6-23-24(15-18)35-14-13-34-23/h1-6,15-16,20H,7-14,17H2,(H,32,33).
What are the key properties of [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
[1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid has a molecular weight of 542.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is sourced from PubChem (CID 67538716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).