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

C32H50N4O2 — CID 58715354

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(CN3CCCCC3)cc1)CC2
InChIInChI=1S/C32H50N4O2/c1-2-3-20-36-30(37)29(23-26-10-6-4-7-11-26)33-31(38)32(36)16-21-35(22-17-32)25-28-14-12-27(13-15-28)24-34-18-8-5-9-19-34/h12-15,26,29H,2-11,16-25H2,1H3,(H,33,38)/t29-/m0/s1
InChIKeyICXLIHMZGKIHJN-LJAQVGFWSA-N
MW522.78 g/mol
LogP5.10
Rot. Bonds9

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715354) has the molecular formula C32H50N4O2 and a molecular weight of 522.78 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58715354
Molecular FormulaC32H50N4O2
Molecular Weight522.78 g/mol
Exact Mass522.39
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(CN3CCCCC3)cc1)CC2
InChIInChI=1S/C32H50N4O2/c1-2-3-20-36-30(37)29(23-26-10-6-4-7-11-26)33-31(38)32(36)16-21-35(22-17-32)25-28-14-12-27(13-15-28)24-34-18-8-5-9-19-34/h12-15,26,29H,2-11,16-25H2,1H3,(H,33,38)/t29-/m0/s1
InChIKeyICXLIHMZGKIHJN-LJAQVGFWSA-N
XLogP5.10
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58715354) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(CN3CCCCC3)cc1)CC2.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is ICXLIHMZGKIHJN-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H50N4O2/c1-2-3-20-36-30(37)29(23-26-10-6-4-7-11-26)33-31(38)32(36)16-21-35(22-17-32)25-28-14-12-27(13-15-28)24-34-18-8-5-9-19-34/h12-15,26,29H,2-11,16-25H2,1H3,(H,33,38)/t29-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 522.78 g/mol, XLogP of 5.10, 9 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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).