3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one

C21H27N3O3 — CID 155547494

IUPAC3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one
SMILESNc1nc2ccccc2cc1CCC(=O)N1CCC[C@]2(COCC[C@H]2O)C1
InChIInChI=1S/C21H27N3O3/c22-20-16(12-15-4-1-2-5-17(15)23-20)6-7-19(26)24-10-3-9-21(13-24)14-27-11-8-18(21)25/h1-2,4-5,12,18,25H,3,6-11,13-14H2,(H2,22,23)/t18-,21-/m1/s1
InChIKeyLCXGSKODCBKGSC-WIYYLYMNSA-N
MW369.47 g/mol
LogP2.14
Rot. Bonds3

About 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one

3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one (PubChem CID 155547494) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one
PubChem CID155547494
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one
SMILESNc1nc2ccccc2cc1CCC(=O)N1CCC[C@]2(COCC[C@H]2O)C1
InChIInChI=1S/C21H27N3O3/c22-20-16(12-15-4-1-2-5-17(15)23-20)6-7-19(26)24-10-3-9-21(13-24)14-27-11-8-18(21)25/h1-2,4-5,12,18,25H,3,6-11,13-14H2,(H2,22,23)/t18-,21-/m1/s1
InChIKeyLCXGSKODCBKGSC-WIYYLYMNSA-N
XLogP2.14
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
The IUPAC name of 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one (CID 155547494) is 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
The canonical SMILES for 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one is Nc1nc2ccccc2cc1CCC(=O)N1CCC[C@]2(COCC[C@H]2O)C1.
What is the InChIKey of 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
The InChIKey is LCXGSKODCBKGSC-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-20-16(12-15-4-1-2-5-17(15)23-20)6-7-19(26)24-10-3-9-21(13-24)14-27-11-8-18(21)25/h1-2,4-5,12,18,25H,3,6-11,13-14H2,(H2,22,23)/t18-,21-/m1/s1.
What are the key properties of 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinolin-3-yl)-1-[(5R,6R)-5-hydroxy-2-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one is sourced from PubChem (CID 155547494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).