(5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

C18H21ClN2O2 — CID 97200285

IUPAC(5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESO[C@H]1CCCOC12CCN(c1ccnc3cc(Cl)ccc13)CC2
InChIInChI=1S/C18H21ClN2O2/c19-13-3-4-14-15(12-13)20-8-5-16(14)21-9-6-18(7-10-21)17(22)2-1-11-23-18/h3-5,8,12,17,22H,1-2,6-7,9-11H2/t17-/m0/s1
InChIKeyKTWLASHDMZVICU-KRWDZBQOSA-N
MW332.83 g/mol
LogP3.40
Rot. Bonds1

About (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97200285) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97200285
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESO[C@H]1CCCOC12CCN(c1ccnc3cc(Cl)ccc13)CC2
InChIInChI=1S/C18H21ClN2O2/c19-13-3-4-14-15(12-13)20-8-5-16(14)21-9-6-18(7-10-21)17(22)2-1-11-23-18/h3-5,8,12,17,22H,1-2,6-7,9-11H2/t17-/m0/s1
InChIKeyKTWLASHDMZVICU-KRWDZBQOSA-N
XLogP3.40
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97200285) is (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is O[C@H]1CCCOC12CCN(c1ccnc3cc(Cl)ccc13)CC2.
What is the InChIKey of (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is KTWLASHDMZVICU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c19-13-3-4-14-15(12-13)20-8-5-16(14)21-9-6-18(7-10-21)17(22)2-1-11-23-18/h3-5,8,12,17,22H,1-2,6-7,9-11H2/t17-/m0/s1.
What are the key properties of (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 332.83 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(7-chloroquinolin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97200285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).