(2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

C20H32N2O3 — CID 154566933

IUPAC(2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(Cc3ncc(C)c(OC)c3C)CC2)O1
InChIInChI=1S/C20H32N2O3/c1-5-17-10-16(23)11-20(25-17)6-8-22(9-7-20)13-18-15(3)19(24-4)14(2)12-21-18/h12,16-17,23H,5-11,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyBCJFKQSHUQYJNV-SJORKVTESA-N
MW348.49 g/mol
LogP2.99
Rot. Bonds4

About (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154566933) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154566933
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(Cc3ncc(C)c(OC)c3C)CC2)O1
InChIInChI=1S/C20H32N2O3/c1-5-17-10-16(23)11-20(25-17)6-8-22(9-7-20)13-18-15(3)19(24-4)14(2)12-21-18/h12,16-17,23H,5-11,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyBCJFKQSHUQYJNV-SJORKVTESA-N
XLogP2.99
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154566933) is (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is CC[C@H]1C[C@@H](O)CC2(CCN(Cc3ncc(C)c(OC)c3C)CC2)O1.
What is the InChIKey of (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is BCJFKQSHUQYJNV-SJORKVTESA-N. The full InChI is InChI=1S/C20H32N2O3/c1-5-17-10-16(23)11-20(25-17)6-8-22(9-7-20)13-18-15(3)19(24-4)14(2)12-21-18/h12,16-17,23H,5-11,13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 348.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethyl-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154566933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).