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

C26H28ClN3O5 — CID 67539492

IUPAC[1-[2-(6-chloro-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)ccc3cc(Cl)ccc32)CC1
InChIInChI=1S/C26H28ClN3O5/c27-20-3-4-22-19(16-20)2-6-25(31)29(22)12-11-28-9-7-21(8-10-28)30(26(32)33)17-18-1-5-23-24(15-18)35-14-13-34-23/h1-6,15-16,21H,7-14,17H2,(H,32,33)
InChIKeyTZQWJZDVLYPFIV-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.07
Rot. Bonds6

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

[1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (PubChem CID 67539492) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is [1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
PubChem CID67539492
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name[1-[2-(6-chloro-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)ccc3cc(Cl)ccc32)CC1
InChIInChI=1S/C26H28ClN3O5/c27-20-3-4-22-19(16-20)2-6-25(31)29(22)12-11-28-9-7-21(8-10-28)30(26(32)33)17-18-1-5-23-24(15-18)35-14-13-34-23/h1-6,15-16,21H,7-14,17H2,(H,32,33)
InChIKeyTZQWJZDVLYPFIV-UHFFFAOYSA-N
XLogP4.07
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.07
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-(3-bromo-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
CID 67538716
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
2,3-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-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 69289795
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
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one
CID 59398053
tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one
CID 158539709
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride
CID 67539574
3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid
CID 67538322
[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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
The IUPAC name of [1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (CID 67539492) is [1-[2-(6-chloro-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-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
The canonical SMILES for [1-[2-(6-chloro-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)ccc3cc(Cl)ccc32)CC1.
What is the InChIKey of [1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
The InChIKey is TZQWJZDVLYPFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c27-20-3-4-22-19(16-20)2-6-25(31)29(22)12-11-28-9-7-21(8-10-28)30(26(32)33)17-18-1-5-23-24(15-18)35-14-13-34-23/h1-6,15-16,21H,7-14,17H2,(H,32,33).
What are the key properties of [1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?
[1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid has a molecular weight of 497.98 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(6-chloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is sourced from PubChem (CID 67539492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).