4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one

C28H51N3O2 — CID 153329441

IUPAC4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one
SMILESCC(C)CC(=O)N1CCCC2(CCCN(C(=O)CCC(C)(C)CC(C)(C)N3CCCC3)C2)C1
InChIInChI=1S/C28H51N3O2/c1-23(2)19-25(33)30-16-10-13-28(22-30)12-9-15-29(21-28)24(32)11-14-26(3,4)20-27(5,6)31-17-7-8-18-31/h23H,7-22H2,1-6H3
InChIKeyMFJSEZBCRBQXMQ-UHFFFAOYSA-N
MW461.74 g/mol
LogP5.33
Rot. Bonds8

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

4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one (PubChem CID 153329441) has the molecular formula C28H51N3O2 and a molecular weight of 461.74 g/mol. Its IUPAC name is 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one.

Molecular Properties

Compound Name4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one
PubChem CID153329441
Molecular FormulaC28H51N3O2
Molecular Weight461.74 g/mol
Exact Mass461.40
IUPAC Name4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one
SMILESCC(C)CC(=O)N1CCCC2(CCCN(C(=O)CCC(C)(C)CC(C)(C)N3CCCC3)C2)C1
InChIInChI=1S/C28H51N3O2/c1-23(2)19-25(33)30-16-10-13-28(22-30)12-9-15-29(21-28)24(32)11-14-26(3,4)20-27(5,6)31-17-7-8-18-31/h23H,7-22H2,1-6H3
InChIKeyMFJSEZBCRBQXMQ-UHFFFAOYSA-N
XLogP5.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one?
The IUPAC name of 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one (CID 153329441) is 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one.
What is the SMILES notation for 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one?
The canonical SMILES for 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one is CC(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-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one?
The InChIKey is MFJSEZBCRBQXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O2/c1-23(2)19-25(33)30-16-10-13-28(22-30)12-9-15-29(21-28)24(32)11-14-26(3,4)20-27(5,6)31-17-7-8-18-31/h23H,7-22H2,1-6H3.
What are the key properties of 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one?
4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one has a molecular weight of 461.74 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-1-[2-(3-methylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]-6-pyrrolidin-1-ylheptan-1-one is sourced from PubChem (CID 153329441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).