8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one

C20H26ClN3O3 — CID 91633683

IUPAC8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(C(=O)c3ccccc3Cl)CC2)N(CC2CCCO2)C1=O
InChIInChI=1S/C20H26ClN3O3/c1-14-18(25)24(13-15-5-4-12-27-15)20(22-14)8-10-23(11-9-20)19(26)16-6-2-3-7-17(16)21/h2-3,6-7,14-15,22H,4-5,8-13H2,1H3
InChIKeyKCCZVDCPZXBGII-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.27
Rot. Bonds3

About 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one

8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 91633683) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID91633683
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(C(=O)c3ccccc3Cl)CC2)N(CC2CCCO2)C1=O
InChIInChI=1S/C20H26ClN3O3/c1-14-18(25)24(13-15-5-4-12-27-15)20(22-14)8-10-23(11-9-20)19(26)16-6-2-3-7-17(16)21/h2-3,6-7,14-15,22H,4-5,8-13H2,1H3
InChIKeyKCCZVDCPZXBGII-UHFFFAOYSA-N
XLogP2.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 91633683) is 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC1NC2(CCN(C(=O)c3ccccc3Cl)CC2)N(CC2CCCO2)C1=O.
What is the InChIKey of 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is KCCZVDCPZXBGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-14-18(25)24(13-15-5-4-12-27-15)20(22-14)8-10-23(11-9-20)19(26)16-6-2-3-7-17(16)21/h2-3,6-7,14-15,22H,4-5,8-13H2,1H3.
What are the key properties of 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 391.90 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91633683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).