[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone

C23H29N3O2 — CID 164638881

IUPAC[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
SMILESCN(Cc1ccccc1)[C@H]1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1
InChIInChI=1S/C23H29N3O2/c1-25(18-19-7-3-2-4-8-19)20-10-16-28-23(17-20)11-14-26(15-12-23)22(27)21-9-5-6-13-24-21/h2-9,13,20H,10-12,14-18H2,1H3/t20-/m0/s1
InChIKeyQBJRRTKDVAIXKW-FQEVSTJZSA-N
MW379.50 g/mol
LogP3.37
Rot. Bonds4

About [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone

[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone (PubChem CID 164638881) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
PubChem CID164638881
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
SMILESCN(Cc1ccccc1)[C@H]1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1
InChIInChI=1S/C23H29N3O2/c1-25(18-19-7-3-2-4-8-19)20-10-16-28-23(17-20)11-14-26(15-12-23)22(27)21-9-5-6-13-24-21/h2-9,13,20H,10-12,14-18H2,1H3/t20-/m0/s1
InChIKeyQBJRRTKDVAIXKW-FQEVSTJZSA-N
XLogP3.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone (CID 164638881) is [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone is CN(Cc1ccccc1)[C@H]1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1.
What is the InChIKey of [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone?
The InChIKey is QBJRRTKDVAIXKW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-25(18-19-7-3-2-4-8-19)20-10-16-28-23(17-20)11-14-26(15-12-23)22(27)21-9-5-6-13-24-21/h2-9,13,20H,10-12,14-18H2,1H3/t20-/m0/s1.
What are the key properties of [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone?
[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone has a molecular weight of 379.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 164638881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).