2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C15H30N3+ — CID 162741740

IUPAC2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2(C)CN(CC3CC[NH2+]CC3)CC2(C)C1
InChIInChI=1S/C15H29N3/c1-14-9-17(3)10-15(14,2)12-18(11-14)8-13-4-6-16-7-5-13/h13,16H,4-12H2,1-3H3/p+1
InChIKeyJYXBDJSMGGSACY-UHFFFAOYSA-O
MW252.43 g/mol
LogP0.23
Rot. Bonds2

About 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 162741740) has the molecular formula C15H30N3+ and a molecular weight of 252.43 g/mol. Its IUPAC name is 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID162741740
Molecular FormulaC15H30N3+
Molecular Weight252.43 g/mol
Exact Mass252.24
IUPAC Name2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2(C)CN(CC3CC[NH2+]CC3)CC2(C)C1
InChIInChI=1S/C15H29N3/c1-14-9-17(3)10-15(14,2)12-18(11-14)8-13-4-6-16-7-5-13/h13,16H,4-12H2,1-3H3/p+1
InChIKeyJYXBDJSMGGSACY-UHFFFAOYSA-O
XLogP0.23
TPSA23.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-2-[(1-methylpiperidin-4-yl)methyl]-2,6-diazaspiro[3.3]heptane
CID 156719594
(3aR,6aS)-5-cyclopropyl-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 170409631
[1-[(2-methyl-2-azaspiro[3.5]nonan-7-yl)methyl]piperidin-4-yl]azanium
CID 177319175
2,3a-dimethyl-5-[(1-methylpiperidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 167009734
7-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 171641209
5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane
CID 163629265
1-cyclobutyl-6-[(1-methylpiperidin-4-yl)methyl]-1,6-diazaspiro[3.3]heptane;methanol
CID 156719939
ethane;(1S,5R)-1,3,5-trimethyl-3-azabicyclo[3.1.0]hexane
CID 168910371
2-(cyclopropylmethyl)-2-azaspiro[3.4]octane
CID 130694661
ethane;6-[(1-methylpiperidin-4-yl)methyl]-2,6-diazaspiro[3.4]octane
CID 171641866
9-(cyclopropylmethyl)-2-methyl-2,9-diazaspiro[5.5]undecane
CID 171845215
3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane
CID 64944982

Frequently Asked Questions

What is the IUPAC name of 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 162741740) is 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is CN1CC2(C)CN(CC3CC[NH2+]CC3)CC2(C)C1.
What is the InChIKey of 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is JYXBDJSMGGSACY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H29N3/c1-14-9-17(3)10-15(14,2)12-18(11-14)8-13-4-6-16-7-5-13/h13,16H,4-12H2,1-3H3/p+1.
What are the key properties of 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 252.43 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 162741740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).