(3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C24H44N4O2 — CID 138685845

IUPAC(3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC2(CCN(C)CC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H44N4O2/c1-18(2)16-20-22(29)28(15-10-25-20)21(17-19(3)4)23(30)27-13-8-24(9-14-27)6-11-26(5)12-7-24/h18-21,25H,6-17H2,1-5H3/t20-,21?/m0/s1
InChIKeyOAWUUTVRLUJTNW-BGERDNNASA-N
MW420.64 g/mol
LogP2.58
Rot. Bonds6

About (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685845) has the molecular formula C24H44N4O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685845
Molecular FormulaC24H44N4O2
Molecular Weight420.64 g/mol
Exact Mass420.35
IUPAC Name(3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC2(CCN(C)CC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H44N4O2/c1-18(2)16-20-22(29)28(15-10-25-20)21(17-19(3)4)23(30)27-13-8-24(9-14-27)6-11-26(5)12-7-24/h18-21,25H,6-17H2,1-5H3/t20-,21?/m0/s1
InChIKeyOAWUUTVRLUJTNW-BGERDNNASA-N
XLogP2.58
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-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-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685845) is (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)CC(C(=O)N1CCC2(CCN(C)CC2)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is OAWUUTVRLUJTNW-BGERDNNASA-N. The full InChI is InChI=1S/C24H44N4O2/c1-18(2)16-20-22(29)28(15-10-25-20)21(17-19(3)4)23(30)27-13-8-24(9-14-27)6-11-26(5)12-7-24/h18-21,25H,6-17H2,1-5H3/t20-,21?/m0/s1.
What are the key properties of (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 420.64 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).