3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one

C27H45N5O2 — CID 169000555

IUPAC3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(N2CCN(CC3CC[C@]4(C)CCCN34)CC2C)no1
InChIInChI=1S/C27H45N5O2/c1-19(2)25(26(33)31-12-6-8-20(31)3)23-16-24(28-34-23)30-15-14-29(17-21(30)4)18-22-9-11-27(5)10-7-13-32(22)27/h16,19-22,25H,6-15,17-18H2,1-5H3/t20?,21?,22?,25?,27-/m0/s1
InChIKeyCHSBTKXVNWJJTI-ASQOUNFRSA-N
MW471.69 g/mol
LogP3.95
Rot. Bonds6

About 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one

3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 169000555) has the molecular formula C27H45N5O2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
PubChem CID169000555
Molecular FormulaC27H45N5O2
Molecular Weight471.69 g/mol
Exact Mass471.36
IUPAC Name3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(N2CCN(CC3CC[C@]4(C)CCCN34)CC2C)no1
InChIInChI=1S/C27H45N5O2/c1-19(2)25(26(33)31-12-6-8-20(31)3)23-16-24(28-34-23)30-15-14-29(17-21(30)4)18-22-9-11-27(5)10-7-13-32(22)27/h16,19-22,25H,6-15,17-18H2,1-5H3/t20?,21?,22?,25?,27-/m0/s1
InChIKeyCHSBTKXVNWJJTI-ASQOUNFRSA-N
XLogP3.95
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 169000555) is 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one is CC(C)C(C(=O)N1CCCC1C)c1cc(N2CCN(CC3CC[C@]4(C)CCCN34)CC2C)no1.
What is the InChIKey of 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is CHSBTKXVNWJJTI-ASQOUNFRSA-N. The full InChI is InChI=1S/C27H45N5O2/c1-19(2)25(26(33)31-12-6-8-20(31)3)23-16-24(28-34-23)30-15-14-29(17-21(30)4)18-22-9-11-27(5)10-7-13-32(22)27/h16,19-22,25H,6-15,17-18H2,1-5H3/t20?,21?,22?,25?,27-/m0/s1.
What are the key properties of 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?
3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 471.69 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[2-methyl-4-[[(8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 169000555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).