1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone

C22H30N2O4 — CID 97478092

IUPAC1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone
SMILESC[C@@H]1CCC[C@]2(C1)OC[C@@H](C(=O)N1CCOCC1)N2C(=O)Cc1ccccc1
InChIInChI=1S/C22H30N2O4/c1-17-6-5-9-22(15-17)24(20(25)14-18-7-3-2-4-8-18)19(16-28-22)21(26)23-10-12-27-13-11-23/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-,19+,22-/m1/s1
InChIKeyGOPXAVYBAVEZDX-ZWCUEREDSA-N
MW386.49 g/mol
LogP2.22
Rot. Bonds3

About 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone

1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone (PubChem CID 97478092) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone
PubChem CID97478092
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone
SMILESC[C@@H]1CCC[C@]2(C1)OC[C@@H](C(=O)N1CCOCC1)N2C(=O)Cc1ccccc1
InChIInChI=1S/C22H30N2O4/c1-17-6-5-9-22(15-17)24(20(25)14-18-7-3-2-4-8-18)19(16-28-22)21(26)23-10-12-27-13-11-23/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-,19+,22-/m1/s1
InChIKeyGOPXAVYBAVEZDX-ZWCUEREDSA-N
XLogP2.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?
The IUPAC name of 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone (CID 97478092) is 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone is C[C@@H]1CCC[C@]2(C1)OC[C@@H](C(=O)N1CCOCC1)N2C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?
The InChIKey is GOPXAVYBAVEZDX-ZWCUEREDSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-17-6-5-9-22(15-17)24(20(25)14-18-7-3-2-4-8-18)19(16-28-22)21(26)23-10-12-27-13-11-23/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-,19+,22-/m1/s1.
What are the key properties of 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?
1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone has a molecular weight of 386.49 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone is sourced from PubChem (CID 97478092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).