3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H38N4O3 — CID 95883003

IUPAC3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN(C)[C@@H]1CCN(CCCN2CC3(CCN(C4CCOCC4)CC3)OC2=O)C1
InChIInChI=1S/C21H38N4O3/c1-22(2)19-4-11-23(16-19)9-3-10-25-17-21(28-20(25)26)7-12-24(13-8-21)18-5-14-27-15-6-18/h18-19H,3-17H2,1-2H3/t19-/m1/s1
InChIKeyOBHGDILKQAFTIL-LJQANCHMSA-N
MW394.56 g/mol
LogP1.48
Rot. Bonds6

About 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 95883003) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID95883003
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN(C)[C@@H]1CCN(CCCN2CC3(CCN(C4CCOCC4)CC3)OC2=O)C1
InChIInChI=1S/C21H38N4O3/c1-22(2)19-4-11-23(16-19)9-3-10-25-17-21(28-20(25)26)7-12-24(13-8-21)18-5-14-27-15-6-18/h18-19H,3-17H2,1-2H3/t19-/m1/s1
InChIKeyOBHGDILKQAFTIL-LJQANCHMSA-N
XLogP1.48
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 95883003) is 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN(C)[C@@H]1CCN(CCCN2CC3(CCN(C4CCOCC4)CC3)OC2=O)C1.
What is the InChIKey of 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is OBHGDILKQAFTIL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-22(2)19-4-11-23(16-19)9-3-10-25-17-21(28-20(25)26)7-12-24(13-8-21)18-5-14-27-15-6-18/h18-19H,3-17H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 394.56 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95883003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).