4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one

C25H44N4O2 — CID 139355437

IUPAC4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one
SMILESO=C(CCCN1CCCC1)N1CCCC2(CCCN(C(=O)CCCN3CCCC3)C2)C1
InChIInChI=1S/C25H44N4O2/c30-23(9-5-17-26-13-1-2-14-26)28-19-7-11-25(21-28)12-8-20-29(22-25)24(31)10-6-18-27-15-3-4-16-27/h1-22H2
InChIKeyTVXFHGLVCKMILI-UHFFFAOYSA-N
MW432.65 g/mol
LogP2.97
Rot. Bonds8

About 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one

4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one (PubChem CID 139355437) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one
PubChem CID139355437
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one
SMILESO=C(CCCN1CCCC1)N1CCCC2(CCCN(C(=O)CCCN3CCCC3)C2)C1
InChIInChI=1S/C25H44N4O2/c30-23(9-5-17-26-13-1-2-14-26)28-19-7-11-25(21-28)12-8-20-29(22-25)24(31)10-6-18-27-15-3-4-16-27/h1-22H2
InChIKeyTVXFHGLVCKMILI-UHFFFAOYSA-N
XLogP2.97
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one?
The IUPAC name of 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one (CID 139355437) is 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one.
What is the SMILES notation for 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one?
The canonical SMILES for 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one is O=C(CCCN1CCCC1)N1CCCC2(CCCN(C(=O)CCCN3CCCC3)C2)C1.
What is the InChIKey of 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one?
The InChIKey is TVXFHGLVCKMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2/c30-23(9-5-17-26-13-1-2-14-26)28-19-7-11-25(21-28)12-8-20-29(22-25)24(31)10-6-18-27-15-3-4-16-27/h1-22H2.
What are the key properties of 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one?
4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one has a molecular weight of 432.65 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-1-[2-(4-pyrrolidin-1-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-8-yl]butan-1-one is sourced from PubChem (CID 139355437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).