8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H31N3O3 — CID 70729567

IUPAC8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(=O)c1cc(CN2CCC3(CC2)CN(CCC(C)C)C(=O)O3)n(C)c1
InChIInChI=1S/C20H31N3O3/c1-15(2)5-8-23-14-20(26-19(23)25)6-9-22(10-7-20)13-18-11-17(16(3)24)12-21(18)4/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyBAGAQPQQBUANAF-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.06
Rot. Bonds6

About 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70729567) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70729567
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(=O)c1cc(CN2CCC3(CC2)CN(CCC(C)C)C(=O)O3)n(C)c1
InChIInChI=1S/C20H31N3O3/c1-15(2)5-8-23-14-20(26-19(23)25)6-9-22(10-7-20)13-18-11-17(16(3)24)12-21(18)4/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyBAGAQPQQBUANAF-UHFFFAOYSA-N
XLogP3.06
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70729567) is 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(=O)c1cc(CN2CCC3(CC2)CN(CCC(C)C)C(=O)O3)n(C)c1.
What is the InChIKey of 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BAGAQPQQBUANAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15(2)5-8-23-14-20(26-19(23)25)6-9-22(10-7-20)13-18-11-17(16(3)24)12-21(18)4/h11-12,15H,5-10,13-14H2,1-4H3.
What are the key properties of 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 361.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70729567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).