[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride

C22H29ClN2O4 — CID 18919574

IUPAC[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
SMILESCC(C)n1c(=O)c(C(=O)OC2CC3CCC(C2)N3CCO)cc2ccccc21.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-14(2)24-20-6-4-3-5-15(20)11-19(21(24)26)22(27)28-18-12-16-7-8-17(13-18)23(16)9-10-25;/h3-6,11,14,16-18,25H,7-10,12-13H2,1-2H3;1H
InChIKeyFTPDPUSESYWQPO-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.15
Rot. Bonds5

About [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride

[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride (PubChem CID 18919574) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
PubChem CID18919574
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
SMILESCC(C)n1c(=O)c(C(=O)OC2CC3CCC(C2)N3CCO)cc2ccccc21.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-14(2)24-20-6-4-3-5-15(20)11-19(21(24)26)22(27)28-18-12-16-7-8-17(13-18)23(16)9-10-25;/h3-6,11,14,16-18,25H,7-10,12-13H2,1-2H3;1H
InChIKeyFTPDPUSESYWQPO-UHFFFAOYSA-N
XLogP3.15
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
CID 70192505
8-azabicyclo[3.2.1]octan-3-yl 2-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 70193954
5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride
CID 18919593
5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate
CID 18919594
2-oxo-N-[8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylquinoline-3-carboxamide;hydrochloride
CID 18919656
2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid
CID 91900488
N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 77197961
N-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 18919655
3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate
CID 66859779
methyl N-[2-hydroxy-3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-methylcarbamate
CID 70684790
methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate
CID 25176564
N-[(1S,5R)-8-[2-hydroxy-3-(methylcarbamoylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 70695322

Frequently Asked Questions

What is the IUPAC name of [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
The IUPAC name of [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride (CID 18919574) is [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride is CC(C)n1c(=O)c(C(=O)OC2CC3CCC(C2)N3CCO)cc2ccccc21.Cl.
What is the InChIKey of [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
The InChIKey is FTPDPUSESYWQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c1-14(2)24-20-6-4-3-5-15(20)11-19(21(24)26)22(27)28-18-12-16-7-8-17(13-18)23(16)9-10-25;/h3-6,11,14,16-18,25H,7-10,12-13H2,1-2H3;1H.
What are the key properties of [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18919574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).