2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C26H38N2O2 — CID 54591840

IUPAC2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1C1CCC(c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1
InChIInChI=1S/C26H38N2O2/c1-20-4-2-3-16-27(20)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-17-13-26(25(28)29)14-18-30-19-15-26/h7-8,11-12,20-21,23H,2-6,9-10,13-19H2,1H3/t20-,21?,23?/m0/s1
InChIKeyOVIXNDHQNOKILF-ZJOBEGKPSA-N
MW410.60 g/mol
LogP5.12
Rot. Bonds3

About 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 54591840) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID54591840
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1C1CCC(c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1
InChIInChI=1S/C26H38N2O2/c1-20-4-2-3-16-27(20)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-17-13-26(25(28)29)14-18-30-19-15-26/h7-8,11-12,20-21,23H,2-6,9-10,13-19H2,1H3/t20-,21?,23?/m0/s1
InChIKeyOVIXNDHQNOKILF-ZJOBEGKPSA-N
XLogP5.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 54591840) is 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is C[C@H]1CCCCN1C1CCC(c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is OVIXNDHQNOKILF-ZJOBEGKPSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-20-4-2-3-16-27(20)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-17-13-26(25(28)29)14-18-30-19-15-26/h7-8,11-12,20-21,23H,2-6,9-10,13-19H2,1H3/t20-,21?,23?/m0/s1.
What are the key properties of 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 410.60 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-2-methylpiperidin-1-yl]cyclohexyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 54591840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).