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

C32H51N5O2 — CID 58715452

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(CN3CCN(C)CC3)cc1)CC2
InChIInChI=1S/C32H51N5O2/c1-3-4-16-37-30(38)29(23-26-8-6-5-7-9-26)33-31(39)32(37)14-17-35(18-15-32)24-27-10-12-28(13-11-27)25-36-21-19-34(2)20-22-36/h10-13,26,29H,3-9,14-25H2,1-2H3,(H,33,39)/t29-/m0/s1
InChIKeyISKICXPAQIGKDF-LJAQVGFWSA-N
MW537.79 g/mol
LogP3.87
Rot. Bonds9

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715452) has the molecular formula C32H51N5O2 and a molecular weight of 537.79 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58715452
Molecular FormulaC32H51N5O2
Molecular Weight537.79 g/mol
Exact Mass537.40
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(CN3CCN(C)CC3)cc1)CC2
InChIInChI=1S/C32H51N5O2/c1-3-4-16-37-30(38)29(23-26-8-6-5-7-9-26)33-31(39)32(37)14-17-35(18-15-32)24-27-10-12-28(13-11-27)25-36-21-19-34(2)20-22-36/h10-13,26,29H,3-9,14-25H2,1-2H3,(H,33,39)/t29-/m0/s1
InChIKeyISKICXPAQIGKDF-LJAQVGFWSA-N
XLogP3.87
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-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-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58715452) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(CN3CCN(C)CC3)cc1)CC2.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is ISKICXPAQIGKDF-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H51N5O2/c1-3-4-16-37-30(38)29(23-26-8-6-5-7-9-26)33-31(39)32(37)14-17-35(18-15-32)24-27-10-12-28(13-11-27)25-36-21-19-34(2)20-22-36/h10-13,26,29H,3-9,14-25H2,1-2H3,(H,33,39)/t29-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 537.79 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).