(3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C25H44N4O4 — CID 138685706

IUPAC(3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CC(=O)N2CCOCC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H44N4O4/c1-18(2)15-21-24(31)29(10-7-26-21)22(16-19(3)4)25(32)28-8-5-20(6-9-28)17-23(30)27-11-13-33-14-12-27/h18-22,26H,5-17H2,1-4H3/t21-,22?/m0/s1
InChIKeyRINYXQUWMVVXPJ-HMTLIYDFSA-N
MW464.65 g/mol
LogP1.74
Rot. Bonds8

About (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685706) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685706
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
IUPAC Name(3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CC(=O)N2CCOCC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H44N4O4/c1-18(2)15-21-24(31)29(10-7-26-21)22(16-19(3)4)25(32)28-8-5-20(6-9-28)17-23(30)27-11-13-33-14-12-27/h18-22,26H,5-17H2,1-4H3/t21-,22?/m0/s1
InChIKeyRINYXQUWMVVXPJ-HMTLIYDFSA-N
XLogP1.74
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685706) is (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)CC(C(=O)N1CCC(CC(=O)N2CCOCC2)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is RINYXQUWMVVXPJ-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H44N4O4/c1-18(2)15-21-24(31)29(10-7-26-21)22(16-19(3)4)25(32)28-8-5-20(6-9-28)17-23(30)27-11-13-33-14-12-27/h18-22,26H,5-17H2,1-4H3/t21-,22?/m0/s1.
What are the key properties of (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 464.65 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).