2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H27N3O2 — CID 118562502

IUPAC2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2)C1=O
InChIInChI=1S/C22H27N3O2/c1-18-21(26)25(20-8-5-12-23-16-20)17-22(27-18)10-14-24(15-11-22)13-9-19-6-3-2-4-7-19/h2-8,12,16,18H,9-11,13-15,17H2,1H3
InChIKeyXMHDSSGOIGKARI-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.91
Rot. Bonds4

About 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118562502) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118562502
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2)C1=O
InChIInChI=1S/C22H27N3O2/c1-18-21(26)25(20-8-5-12-23-16-20)17-22(27-18)10-14-24(15-11-22)13-9-19-6-3-2-4-7-19/h2-8,12,16,18H,9-11,13-15,17H2,1H3
InChIKeyXMHDSSGOIGKARI-UHFFFAOYSA-N
XLogP2.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118562502) is 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2)C1=O.
What is the InChIKey of 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XMHDSSGOIGKARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-18-21(26)25(20-8-5-12-23-16-20)17-22(27-18)10-14-24(15-11-22)13-9-19-6-3-2-4-7-19/h2-8,12,16,18H,9-11,13-15,17H2,1H3.
What are the key properties of 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 365.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118562502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).