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

C14H27N3 — CID 174329659

IUPAC(3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC1C[C@@H]2CN(CN3CCN(C)CC3)C[C@@H]2C1
InChIInChI=1S/C14H27N3/c1-12-7-13-9-17(10-14(13)8-12)11-16-5-3-15(2)4-6-16/h12-14H,3-11H2,1-2H3/t12?,13-,14+
InChIKeyAKEWVWPYWNRGEA-AGUYFDCRSA-N
MW237.39 g/mol
LogP1.17
Rot. Bonds2

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

(3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 174329659) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID174329659
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name(3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC1C[C@@H]2CN(CN3CCN(C)CC3)C[C@@H]2C1
InChIInChI=1S/C14H27N3/c1-12-7-13-9-17(10-14(13)8-12)11-16-5-3-15(2)4-6-16/h12-14H,3-11H2,1-2H3/t12?,13-,14+
InChIKeyAKEWVWPYWNRGEA-AGUYFDCRSA-N
XLogP1.17
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aR,6aS)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-piperidin-1-ylmethanone
CID 70944514
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 163469693
2-methyl-5-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166934540
2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 167417230
2-iodo-5-[(4-propan-2-ylpiperidin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169629770
2-(1-iodopiperidin-3-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169839011
2-methyl-5-[(4-methylpiperidin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169862443
2-methyl-5-(4-propan-2-ylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169863652
5-methyl-2-(1-methylpiperidin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 170371704
(3aS,6aR)-5-methyl-2-(4-methylpiperazin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 174331925
2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 176629904
(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)(4-methylpiperazin-1-yl)methanone
CID 121184113

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 174329659) is (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC1C[C@@H]2CN(CN3CCN(C)CC3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is AKEWVWPYWNRGEA-AGUYFDCRSA-N. The full InChI is InChI=1S/C14H27N3/c1-12-7-13-9-17(10-14(13)8-12)11-16-5-3-15(2)4-6-16/h12-14H,3-11H2,1-2H3/t12?,13-,14+.
What are the key properties of (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 237.39 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 174329659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).