(5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane

C21H32N2O2 — CID 97472090

IUPAC(5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCc1cccc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)c1
InChIInChI=1S/C21H32N2O2/c1-18-3-2-4-19(13-18)14-22-9-12-25-17-21(15-22)7-8-23(16-21)20-5-10-24-11-6-20/h2-4,13,20H,5-12,14-17H2,1H3/t21-/m0/s1
InChIKeyAODHKFAVVHBZCC-NRFANRHFSA-N
MW344.50 g/mol
LogP2.70
Rot. Bonds3

About (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472090) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472090
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCc1cccc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)c1
InChIInChI=1S/C21H32N2O2/c1-18-3-2-4-19(13-18)14-22-9-12-25-17-21(15-22)7-8-23(16-21)20-5-10-24-11-6-20/h2-4,13,20H,5-12,14-17H2,1H3/t21-/m0/s1
InChIKeyAODHKFAVVHBZCC-NRFANRHFSA-N
XLogP2.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane with MolForge

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Related Compounds

10-[(3-methoxyphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 155876656
(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472060
(5S)-9-[(3-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decane
CID 97482743
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384859
2-(oxan-4-yl)-10-(pyridin-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131657279
(5R)-2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384852
4-[1-[(3-methylphenyl)methyl]piperidin-3-yl]morpholine
CID 172905640
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233
(5S)-2-[(3-methylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 124521399
(5S)-10-[(3R)-oxolan-3-yl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472205
(5-methylfuran-2-yl)-[(5R)-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 97472086
7-[(3-methylphenyl)methyl]-2-propyl-2,7-diazaspiro[4.5]decane
CID 45236934

Frequently Asked Questions

What is the IUPAC name of (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472090) is (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane is Cc1cccc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)c1.
What is the InChIKey of (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is AODHKFAVVHBZCC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-18-3-2-4-19(13-18)14-22-9-12-25-17-21(15-22)7-8-23(16-21)20-5-10-24-11-6-20/h2-4,13,20H,5-12,14-17H2,1H3/t21-/m0/s1.
What are the key properties of (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 344.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).