4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one

C32H59N3O2 — CID 139355440

IUPAC4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one
SMILESCC(C)CC(C)(C)CC(=O)N1CCCC2(CCCN(C(=O)CCC(C)(C)CC(C)(C)N3CCCC3)C2)C1
InChIInChI=1S/C32H59N3O2/c1-26(2)21-30(5,6)22-28(37)34-18-12-15-32(25-34)14-11-17-33(24-32)27(36)13-16-29(3,4)23-31(7,8)35-19-9-10-20-35/h26H,9-25H2,1-8H3
InChIKeyNFITWMJJSZFZQG-UHFFFAOYSA-N
MW517.84 g/mol
LogP6.75
Rot. Bonds10

About 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one

4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one (PubChem CID 139355440) has the molecular formula C32H59N3O2 and a molecular weight of 517.84 g/mol. Its IUPAC name is 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one.

Molecular Properties

Compound Name4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one
PubChem CID139355440
Molecular FormulaC32H59N3O2
Molecular Weight517.84 g/mol
Exact Mass517.46
IUPAC Name4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one
SMILESCC(C)CC(C)(C)CC(=O)N1CCCC2(CCCN(C(=O)CCC(C)(C)CC(C)(C)N3CCCC3)C2)C1
InChIInChI=1S/C32H59N3O2/c1-26(2)21-30(5,6)22-28(37)34-18-12-15-32(25-34)14-11-17-33(24-32)27(36)13-16-29(3,4)23-31(7,8)35-19-9-10-20-35/h26H,9-25H2,1-8H3
InChIKeyNFITWMJJSZFZQG-UHFFFAOYSA-N
XLogP6.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one?
The IUPAC name of 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one (CID 139355440) is 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one.
What is the SMILES notation for 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one?
The canonical SMILES for 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one is CC(C)CC(C)(C)CC(=O)N1CCCC2(CCCN(C(=O)CCC(C)(C)CC(C)(C)N3CCCC3)C2)C1.
What is the InChIKey of 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one?
The InChIKey is NFITWMJJSZFZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N3O2/c1-26(2)21-30(5,6)22-28(37)34-18-12-15-32(25-34)14-11-17-33(24-32)27(36)13-16-29(3,4)23-31(7,8)35-19-9-10-20-35/h26H,9-25H2,1-8H3.
What are the key properties of 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one?
4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one has a molecular weight of 517.84 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-6-pyrrolidin-1-yl-1-[2-(3,3,5-trimethylhexanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]heptan-1-one is sourced from PubChem (CID 139355440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).