(3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H41N3O3 — CID 21064235

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C28H41N3O3/c1-2-3-14-31-26(32)24(19-21-7-5-4-6-8-21)29-27(33)28(31)12-15-30(16-13-28)20-22-9-10-25-23(18-22)11-17-34-25/h9-10,18,21,24H,2-8,11-17,19-20H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyAOKDFDCBXIHBPY-DEOSSOPVSA-N
MW467.65 g/mol
LogP4.05
Rot. Bonds7

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 21064235) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID21064235
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C28H41N3O3/c1-2-3-14-31-26(32)24(19-21-7-5-4-6-8-21)29-27(33)28(31)12-15-30(16-13-28)20-22-9-10-25-23(18-22)11-17-34-25/h9-10,18,21,24H,2-8,11-17,19-20H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyAOKDFDCBXIHBPY-DEOSSOPVSA-N
XLogP4.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 21064235) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is AOKDFDCBXIHBPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-2-3-14-31-26(32)24(19-21-7-5-4-6-8-21)29-27(33)28(31)12-15-30(16-13-28)20-22-9-10-25-23(18-22)11-17-34-25/h9-10,18,21,24H,2-8,11-17,19-20H2,1H3,(H,29,33)/t24-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 467.65 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 21064235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).