[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone

C21H26N2O3 — CID 97418532

IUPAC[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone
SMILESCOC[C@H]1COCCC12CCN(C(=O)c1ccc3ccccc3n1)CC2
InChIInChI=1S/C21H26N2O3/c1-25-14-17-15-26-13-10-21(17)8-11-23(12-9-21)20(24)19-7-6-16-4-2-3-5-18(16)22-19/h2-7,17H,8-15H2,1H3/t17-/m0/s1
InChIKeyBQPGTYSKMHPWGM-KRWDZBQOSA-N
MW354.45 g/mol
LogP3.14
Rot. Bonds3

About [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone

[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone (PubChem CID 97418532) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone
PubChem CID97418532
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone
SMILESCOC[C@H]1COCCC12CCN(C(=O)c1ccc3ccccc3n1)CC2
InChIInChI=1S/C21H26N2O3/c1-25-14-17-15-26-13-10-21(17)8-11-23(12-9-21)20(24)19-7-6-16-4-2-3-5-18(16)22-19/h2-7,17H,8-15H2,1H3/t17-/m0/s1
InChIKeyBQPGTYSKMHPWGM-KRWDZBQOSA-N
XLogP3.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone?
The IUPAC name of [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone (CID 97418532) is [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone is COC[C@H]1COCCC12CCN(C(=O)c1ccc3ccccc3n1)CC2.
What is the InChIKey of [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone?
The InChIKey is BQPGTYSKMHPWGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-14-17-15-26-13-10-21(17)8-11-23(12-9-21)20(24)19-7-6-16-4-2-3-5-18(16)22-19/h2-7,17H,8-15H2,1H3/t17-/m0/s1.
What are the key properties of [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone?
[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone has a molecular weight of 354.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 97418532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).