(3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H25N3 — CID 174331925

IUPAC(3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC1C[C@@H]2CN(N3CCN(C)CC3)C[C@@H]2C1
InChIInChI=1S/C13H25N3/c1-11-7-12-9-16(10-13(12)8-11)15-5-3-14(2)4-6-15/h11-13H,3-10H2,1-2H3/t11?,12-,13+
InChIKeyCMJODEHPVDAYOX-YHWZYXNKSA-N
MW223.36 g/mol
LogP1.13
Rot. Bonds1

About (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 174331925) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID174331925
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name(3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC1C[C@@H]2CN(N3CCN(C)CC3)C[C@@H]2C1
InChIInChI=1S/C13H25N3/c1-11-7-12-9-16(10-13(12)8-11)15-5-3-14(2)4-6-15/h11-13H,3-10H2,1-2H3/t11?,12-,13+
InChIKeyCMJODEHPVDAYOX-YHWZYXNKSA-N
XLogP1.13
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 174331925) is (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC1C[C@@H]2CN(N3CCN(C)CC3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is CMJODEHPVDAYOX-YHWZYXNKSA-N. The full InChI is InChI=1S/C13H25N3/c1-11-7-12-9-16(10-13(12)8-11)15-5-3-14(2)4-6-15/h11-13H,3-10H2,1-2H3/t11?,12-,13+.
What are the key properties of (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 223.36 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 174331925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).