5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane

C53H101N7 — CID 167553393

About 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane

5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane (PubChem CID 167553393) has the molecular formula C53H101N7 and a molecular weight of 836.44 g/mol. Its IUPAC name is 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane
• PubChem CID: 167553393
• Molecular Formula: C53H101N7
• Molecular Weight: 836.44 g/mol
• Exact Mass: 835.81
• IUPAC Name: 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane
• SMILES: C1CCC(CCN2CC3(CCC3)C2)CC1.CC1CC(N(C(C)C)C2CCN(C)CC2)C1.CCCCN1CC2CN(C)CC2C1.CN1CC2(CC(CCN3CCCCC3)C2)C1
• InChI: InChI=1S/C14H26N2.C14H28N2.C14H25N.C11H22N2/c1-15-11-14(12-15)9-13(10-14)5-8-16-6-3-2-4-7-16;1-11(2)16(14-9-12(3)10-14)13-5-7-15(4)8-6-13;1-2-5-13(6-3-1)7-10-15-11-14(12-15)8-4-9-14;1-3-4-5-13-8-10-6-12(2)7-11(10)9-13/h13H,2-12H2,1H3;11-14H,5-10H2,1-4H3;13H,1-12H2;10-11H,3-9H2,1-2H3
• InChIKey: CRUXGBXYTTWRMN-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 22.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.44
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane?

The IUPAC name of 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane (CID 167553393) is 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane.

What is the SMILES notation for 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane?

The canonical SMILES for 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane is C1CCC(CCN2CC3(CCC3)C2)CC1.CC1CC(N(C(C)C)C2CCN(C)CC2)C1.CCCCN1CC2CN(C)CC2C1.CN1CC2(CC(CCN3CCCCC3)C2)C1.

What is the InChIKey of 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane?

The InChIKey is CRUXGBXYTTWRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2.C14H28N2.C14H25N.C11H22N2/c1-15-11-14(12-15)9-13(10-14)5-8-16-6-3-2-4-7-16;1-11(2)16(14-9-12(3)10-14)13-5-7-15(4)8-6-13;1-2-5-13(6-3-1)7-10-15-11-14(12-15)8-4-9-14;1-3-4-5-13-8-10-6-12(2)7-11(10)9-13/h13H,2-12H2,1H3;11-14H,5-10H2,1-4H3;13H,1-12H2;10-11H,3-9H2,1-2H3.

What are the key properties of 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane?

5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane has a molecular weight of 836.44 g/mol, XLogP of 9.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-(2-cyclohexylethyl)-2-azaspiro[3.3]heptane;1-methyl-N-(3-methylcyclobutyl)-N-propan-2-ylpiperidin-4-amine;2-methyl-6-(2-piperidin-1-ylethyl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 167553393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).