3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H32N4O4 — CID 70767672

IUPAC3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1CCN(CCN2CC3(CCN(C(=O)c4cccc(O)c4)CC3)OC2=O)C1
InChIInChI=1S/C22H32N4O4/c1-23(2)18-6-9-24(15-18)12-13-26-16-22(30-21(26)29)7-10-25(11-8-22)20(28)17-4-3-5-19(27)14-17/h3-5,14,18,27H,6-13,15-16H2,1-2H3
InChIKeyDZFJBJWLMNBPDV-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.46
Rot. Bonds5

About 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70767672) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70767672
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1CCN(CCN2CC3(CCN(C(=O)c4cccc(O)c4)CC3)OC2=O)C1
InChIInChI=1S/C22H32N4O4/c1-23(2)18-6-9-24(15-18)12-13-26-16-22(30-21(26)29)7-10-25(11-8-22)20(28)17-4-3-5-19(27)14-17/h3-5,14,18,27H,6-13,15-16H2,1-2H3
InChIKeyDZFJBJWLMNBPDV-UHFFFAOYSA-N
XLogP1.46
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70767672) is 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN(C)C1CCN(CCN2CC3(CCN(C(=O)c4cccc(O)c4)CC3)OC2=O)C1.
What is the InChIKey of 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DZFJBJWLMNBPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-23(2)18-6-9-24(15-18)12-13-26-16-22(30-21(26)29)7-10-25(11-8-22)20(28)17-4-3-5-19(27)14-17/h3-5,14,18,27H,6-13,15-16H2,1-2H3.
What are the key properties of 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 416.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70767672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).