9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H25N3O3 — CID 97471404

IUPAC9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCN(Cc3cccnc3OC)CC2)OCC1=O
InChIInChI=1S/C18H25N3O3/c1-3-9-21-14-18(24-13-16(21)22)6-10-20(11-7-18)12-15-5-4-8-19-17(15)23-2/h3-5,8H,1,6-7,9-14H2,2H3
InChIKeyCNUIEIVGIPYBFD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.47
Rot. Bonds5

About 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471404) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471404
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCN(Cc3cccnc3OC)CC2)OCC1=O
InChIInChI=1S/C18H25N3O3/c1-3-9-21-14-18(24-13-16(21)22)6-10-20(11-7-18)12-15-5-4-8-19-17(15)23-2/h3-5,8H,1,6-7,9-14H2,2H3
InChIKeyCNUIEIVGIPYBFD-UHFFFAOYSA-N
XLogP1.47
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471404) is 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCN(Cc3cccnc3OC)CC2)OCC1=O.
What is the InChIKey of 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is CNUIEIVGIPYBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-9-21-14-18(24-13-16(21)22)6-10-20(11-7-18)12-15-5-4-8-19-17(15)23-2/h3-5,8H,1,6-7,9-14H2,2H3.
What are the key properties of 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 331.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxy-3-pyridinyl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).