(3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C23H42N4O2 — CID 138749259

IUPAC(3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@H](C(=O)N2CCC3(CCN(C)CC3)CC2)C(C)C)C1=O
InChIInChI=1S/C23H42N4O2/c1-17(2)16-19-21(28)27(15-10-24-19)20(18(3)4)22(29)26-13-8-23(9-14-26)6-11-25(5)12-7-23/h17-20,24H,6-16H2,1-5H3/t19-,20-/m0/s1
InChIKeyYUYMXDPKKLOJPD-PMACEKPBSA-N
MW406.62 g/mol
LogP2.19
Rot. Bonds5

About (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138749259) has the molecular formula C23H42N4O2 and a molecular weight of 406.62 g/mol. Its IUPAC name is (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138749259
Molecular FormulaC23H42N4O2
Molecular Weight406.62 g/mol
Exact Mass406.33
IUPAC Name(3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@H](C(=O)N2CCC3(CCN(C)CC3)CC2)C(C)C)C1=O
InChIInChI=1S/C23H42N4O2/c1-17(2)16-19-21(28)27(15-10-24-19)20(18(3)4)22(29)26-13-8-23(9-14-26)6-11-25(5)12-7-23/h17-20,24H,6-16H2,1-5H3/t19-,20-/m0/s1
InChIKeyYUYMXDPKKLOJPD-PMACEKPBSA-N
XLogP2.19
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-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)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138749259) is (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@H](C(=O)N2CCC3(CCN(C)CC3)CC2)C(C)C)C1=O.
What is the InChIKey of (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is YUYMXDPKKLOJPD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H42N4O2/c1-17(2)16-19-21(28)27(15-10-24-19)20(18(3)4)22(29)26-13-8-23(9-14-26)6-11-25(5)12-7-23/h17-20,24H,6-16H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 406.62 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-3-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138749259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).