(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C17H26N2O3 — CID 163310131

IUPAC(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1cccc(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)n1
InChIInChI=1S/C17H26N2O3/c1-13-4-3-5-14(18-13)10-19-8-6-17(7-9-19)12-16(2,21)15(20)11-22-17/h3-5,15,20-21H,6-12H2,1-2H3/t15-,16-/m0/s1
InChIKeySHKAUAIWIATTRX-HOTGVXAUSA-N
MW306.41 g/mol
LogP1.26
Rot. Bonds2

About (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 163310131) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID163310131
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1cccc(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)n1
InChIInChI=1S/C17H26N2O3/c1-13-4-3-5-14(18-13)10-19-8-6-17(7-9-19)12-16(2,21)15(20)11-22-17/h3-5,15,20-21H,6-12H2,1-2H3/t15-,16-/m0/s1
InChIKeySHKAUAIWIATTRX-HOTGVXAUSA-N
XLogP1.26
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 163310131) is (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is Cc1cccc(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)n1.
What is the InChIKey of (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is SHKAUAIWIATTRX-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13-4-3-5-14(18-13)10-19-8-6-17(7-9-19)12-16(2,21)15(20)11-22-17/h3-5,15,20-21H,6-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 306.41 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 163310131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).