[3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C19H28N2O4 — CID 110159866

IUPAC[3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cccc(OCCCN)c2)CC[C@@]12CCCO2
InChIInChI=1S/C19H28N2O4/c1-23-17-14-21(10-8-19(17)7-3-12-25-19)18(22)15-5-2-6-16(13-15)24-11-4-9-20/h2,5-6,13,17H,3-4,7-12,14,20H2,1H3/t17-,19-/m0/s1
InChIKeySOXCXAJJEQRMIX-HKUYNNGSSA-N
MW348.44 g/mol
LogP1.82
Rot. Bonds6

About [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

[3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 110159866) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name[3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID110159866
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cccc(OCCCN)c2)CC[C@@]12CCCO2
InChIInChI=1S/C19H28N2O4/c1-23-17-14-21(10-8-19(17)7-3-12-25-19)18(22)15-5-2-6-16(13-15)24-11-4-9-20/h2,5-6,13,17H,3-4,7-12,14,20H2,1H3/t17-,19-/m0/s1
InChIKeySOXCXAJJEQRMIX-HKUYNNGSSA-N
XLogP1.82
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoethoxy)phenyl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110156835
(3-fluorophenyl)-[(5S)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124967902
1-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methoxyphenoxy)ethanone
CID 110156841
[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-pyrazol-5-yl)methanone
CID 110155717
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
CID 119484172
[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 110156464
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
1-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone
CID 110156307
1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110145715
[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 110156366
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 110159866) is [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is CO[C@H]1CN(C(=O)c2cccc(OCCCN)c2)CC[C@@]12CCCO2.
What is the InChIKey of [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is SOXCXAJJEQRMIX-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-23-17-14-21(10-8-19(17)7-3-12-25-19)18(22)15-5-2-6-16(13-15)24-11-4-9-20/h2,5-6,13,17H,3-4,7-12,14,20H2,1H3/t17-,19-/m0/s1.
What are the key properties of [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
[3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 348.44 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminopropoxy)phenyl]-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 110159866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).