(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide

C26H35N3O2 — CID 26352299

IUPAC(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN([C@H](C)Cc2cccnc2)CC3)cc1
InChIInChI=1S/C26H35N3O2/c1-20-6-8-23(9-7-20)31-16-15-28(3)25(30)24-18-26(24)10-13-29(14-11-26)21(2)17-22-5-4-12-27-19-22/h4-9,12,19,21,24H,10-11,13-18H2,1-3H3/t21-,24-/m1/s1
InChIKeyGWORXNYQGUOQHR-ZJSXRUAMSA-N
MW421.59 g/mol
LogP3.96
Rot. Bonds8

About (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 26352299) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID26352299
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN([C@H](C)Cc2cccnc2)CC3)cc1
InChIInChI=1S/C26H35N3O2/c1-20-6-8-23(9-7-20)31-16-15-28(3)25(30)24-18-26(24)10-13-29(14-11-26)21(2)17-22-5-4-12-27-19-22/h4-9,12,19,21,24H,10-11,13-18H2,1-3H3/t21-,24-/m1/s1
InChIKeyGWORXNYQGUOQHR-ZJSXRUAMSA-N
XLogP3.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide (CID 26352299) is (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN([C@H](C)Cc2cccnc2)CC3)cc1.
What is the InChIKey of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is GWORXNYQGUOQHR-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20-6-8-23(9-7-20)31-16-15-28(3)25(30)24-18-26(24)10-13-29(14-11-26)21(2)17-22-5-4-12-27-19-22/h4-9,12,19,21,24H,10-11,13-18H2,1-3H3/t21-,24-/m1/s1.
What are the key properties of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 26352299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).