(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

C21H24N2O3 — CID 97423083

IUPAC(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCc1cccc(C(=O)N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)c1
InChIInChI=1S/C21H24N2O3/c1-16-5-4-6-17(11-16)20(24)23-10-8-21(15-23)12-19(14-26-21)25-13-18-7-2-3-9-22-18/h2-7,9,11,19H,8,10,12-15H2,1H3/t19-,21-/m0/s1
InChIKeyVHQUUUDVNGQGJT-FPOVZHCZSA-N
MW352.43 g/mol
LogP2.98
Rot. Bonds4

About (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (PubChem CID 97423083) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
PubChem CID97423083
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCc1cccc(C(=O)N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)c1
InChIInChI=1S/C21H24N2O3/c1-16-5-4-6-17(11-16)20(24)23-10-8-21(15-23)12-19(14-26-21)25-13-18-7-2-3-9-22-18/h2-7,9,11,19H,8,10,12-15H2,1H3/t19-,21-/m0/s1
InChIKeyVHQUUUDVNGQGJT-FPOVZHCZSA-N
XLogP2.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The IUPAC name of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (CID 97423083) is (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is Cc1cccc(C(=O)N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)c1.
What is the InChIKey of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The InChIKey is VHQUUUDVNGQGJT-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-5-4-6-17(11-16)20(24)23-10-8-21(15-23)12-19(14-26-21)25-13-18-7-2-3-9-22-18/h2-7,9,11,19H,8,10,12-15H2,1H3/t19-,21-/m0/s1.
What are the key properties of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is sourced from PubChem (CID 97423083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).