(3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C28H50N4O4 — CID 138748994

IUPAC(3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OC2CCC(N(C)C)CC2O3)C1=O
InChIInChI=1S/C28H50N4O4/c1-18(2)14-22-26(33)32(13-11-29-22)23(15-19(3)4)27(34)31-12-10-28(17-20(31)5)35-24-9-8-21(30(6)7)16-25(24)36-28/h18-25,29H,8-17H2,1-7H3/t20-,21?,22-,23-,24?,25?,28?/m0/s1
InChIKeyXBXANXBRSNIRID-FJXIFMIBSA-N
MW506.73 g/mol
LogP2.85
Rot. Bonds7

About (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138748994) has the molecular formula C28H50N4O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138748994
Molecular FormulaC28H50N4O4
Molecular Weight506.73 g/mol
Exact Mass506.38
IUPAC Name(3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OC2CCC(N(C)C)CC2O3)C1=O
InChIInChI=1S/C28H50N4O4/c1-18(2)14-22-26(33)32(13-11-29-22)23(15-19(3)4)27(34)31-12-10-28(17-20(31)5)35-24-9-8-21(30(6)7)16-25(24)36-28/h18-25,29H,8-17H2,1-7H3/t20-,21?,22-,23-,24?,25?,28?/m0/s1
InChIKeyXBXANXBRSNIRID-FJXIFMIBSA-N
XLogP2.85
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138748994) is (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OC2CCC(N(C)C)CC2O3)C1=O.
What is the InChIKey of (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is XBXANXBRSNIRID-FJXIFMIBSA-N. The full InChI is InChI=1S/C28H50N4O4/c1-18(2)14-22-26(33)32(13-11-29-22)23(15-19(3)4)27(34)31-12-10-28(17-20(31)5)35-24-9-8-21(30(6)7)16-25(24)36-28/h18-25,29H,8-17H2,1-7H3/t20-,21?,22-,23-,24?,25?,28?/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 506.73 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138748994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).