(3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone

C22H31NO4 — CID 164709977

IUPAC(3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCOc1cccc(OC2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)c1C
InChIInChI=1S/C22H31NO4/c1-15-18(26-3)5-4-6-19(15)27-17-7-9-22(10-8-17)13-23(14-22)20(24)16-11-21(2,25)12-16/h4-6,16-17,25H,7-14H2,1-3H3
InChIKeyPBXNXWOQACXGAG-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.31
Rot. Bonds4

About (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 164709977) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID164709977
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCOc1cccc(OC2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)c1C
InChIInChI=1S/C22H31NO4/c1-15-18(26-3)5-4-6-19(15)27-17-7-9-22(10-8-17)13-23(14-22)20(24)16-11-21(2,25)12-16/h4-6,16-17,25H,7-14H2,1-3H3
InChIKeyPBXNXWOQACXGAG-UHFFFAOYSA-N
XLogP3.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11802111, Example 258
CID 164710515
US11802111, Example 249
CID 164710098
US11802111, Example 262
CID 164710129
US11802111, Example 150
CID 164710149
US11802111, Example 416
CID 164710206
US11802111, Example 415
CID 164710224
US11802111, Example 263
CID 164710349
US11802111, Example 255
CID 164710482
US11802111, Example 479
CID 164710485
US11802111, Example 244
CID 164709966
US11802111, Example 412
CID 164709984
US11802111, Example 362
CID 164710003

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone (CID 164709977) is (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone is COc1cccc(OC2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)c1C.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is PBXNXWOQACXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-15-18(26-3)5-4-6-19(15)27-17-7-9-22(10-8-17)13-23(14-22)20(24)16-11-21(2,25)12-16/h4-6,16-17,25H,7-14H2,1-3H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 373.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylcyclobutyl)-[7-(3-methoxy-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 164709977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).