3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C19H29N3O2S — CID 74239736

IUPAC3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(Cc3ccc(CN4CCCC4)s3)CC2)OC1=O
InChIInChI=1S/C19H29N3O2S/c1-20-15-19(24-18(20)23)7-4-11-22(12-8-19)14-17-6-5-16(25-17)13-21-9-2-3-10-21/h5-6H,2-4,7-15H2,1H3
InChIKeyJGKKIQSWVVSNAC-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.15
Rot. Bonds4

About 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 74239736) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID74239736
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(Cc3ccc(CN4CCCC4)s3)CC2)OC1=O
InChIInChI=1S/C19H29N3O2S/c1-20-15-19(24-18(20)23)7-4-11-22(12-8-19)14-17-6-5-16(25-17)13-21-9-2-3-10-21/h5-6H,2-4,7-15H2,1H3
InChIKeyJGKKIQSWVVSNAC-UHFFFAOYSA-N
XLogP3.15
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-methyl-9-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95717355
(5R)-9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95722332
(5R)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95868973
(5R)-9-(1-benzofuran-5-ylmethyl)-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719928
(5S)-3-methyl-9-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95728806
(5S)-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95727661
3-methyl-8-[[5-(oxan-2-yl)furan-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 77095496
2-[(5R)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 95726725
(5S)-9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95873408
9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56900091
3-methyl-9-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56886578
8-(dibenzofuran-2-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70721237

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 74239736) is 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1CC2(CCCN(Cc3ccc(CN4CCCC4)s3)CC2)OC1=O.
What is the InChIKey of 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is JGKKIQSWVVSNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-20-15-19(24-18(20)23)7-4-11-22(12-8-19)14-17-6-5-16(25-17)13-21-9-2-3-10-21/h5-6H,2-4,7-15H2,1H3.
What are the key properties of 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 363.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 74239736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).