[(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride

C23H29ClN2O4 — CID 70192505

IUPAC[(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
SMILESCC(=O)CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-14(2)25-21-7-5-4-6-16(21)10-20(22(25)27)23(28)29-19-11-17-8-9-18(12-19)24(17)13-15(3)26;/h4-7,10,14,17-19H,8-9,11-13H2,1-3H3;1H/t17-,18+,19?;
InChIKeyBAQKONAMXZNXAU-FMJRHHGGSA-N
MW432.95 g/mol
LogP3.75
Rot. Bonds5

About [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride

[(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride (PubChem CID 70192505) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
PubChem CID70192505
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name[(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
SMILESCC(=O)CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-14(2)25-21-7-5-4-6-16(21)10-20(22(25)27)23(28)29-19-11-17-8-9-18(12-19)24(17)13-15(3)26;/h4-7,10,14,17-19H,8-9,11-13H2,1-3H3;1H/t17-,18+,19?;
InChIKeyBAQKONAMXZNXAU-FMJRHHGGSA-N
XLogP3.75
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride with MolForge

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Related Compounds

[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride
CID 18919574
2-oxo-N-[8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylquinoline-3-carboxamide;hydrochloride
CID 18919656
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
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
N-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 18919655
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-[(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
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-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 140539313
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 56603795

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
The IUPAC name of [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride (CID 70192505) is [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride is CC(=O)CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.Cl.
What is the InChIKey of [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
The InChIKey is BAQKONAMXZNXAU-FMJRHHGGSA-N. The full InChI is InChI=1S/C23H28N2O4.ClH/c1-14(2)25-21-7-5-4-6-16(21)10-20(22(25)27)23(28)29-19-11-17-8-9-18(12-19)24(17)13-15(3)26;/h4-7,10,14,17-19H,8-9,11-13H2,1-3H3;1H/t17-,18+,19?;.
What are the key properties of [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride?
[(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1-propan-2-ylquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 70192505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).