(2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane

C27H40N4 — CID 137454785

IUPAC(2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane
SMILESC[C@@H]1C(c2ccc(C3CC4(C)CCN3[C@H](C)C4c3cccn3C)n2C)C2CCN1CC2
InChIInChI=1S/C27H40N4/c1-18-25(20-10-14-30(18)15-11-20)22-9-8-21(29(22)5)24-17-27(3)12-16-31(24)19(2)26(27)23-7-6-13-28(23)4/h6-9,13,18-20,24-26H,10-12,14-17H2,1-5H3/t18-,19-,24?,25?,26?,27?/m1/s1
InChIKeyWAXIXOMNWKMIOA-KNPLXLBZSA-N
MW420.65 g/mol
LogP4.89
Rot. Bonds3

About (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane

(2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 137454785) has the molecular formula C27H40N4 and a molecular weight of 420.65 g/mol. Its IUPAC name is (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane
PubChem CID137454785
Molecular FormulaC27H40N4
Molecular Weight420.65 g/mol
Exact Mass420.33
IUPAC Name(2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane
SMILESC[C@@H]1C(c2ccc(C3CC4(C)CCN3[C@H](C)C4c3cccn3C)n2C)C2CCN1CC2
InChIInChI=1S/C27H40N4/c1-18-25(20-10-14-30(18)15-11-20)22-9-8-21(29(22)5)24-17-27(3)12-16-31(24)19(2)26(27)23-7-6-13-28(23)4/h6-9,13,18-20,24-26H,10-12,14-17H2,1-5H3/t18-,19-,24?,25?,26?,27?/m1/s1
InChIKeyWAXIXOMNWKMIOA-KNPLXLBZSA-N
XLogP4.89
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane (CID 137454785) is (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane is C[C@@H]1C(c2ccc(C3CC4(C)CCN3[C@H](C)C4c3cccn3C)n2C)C2CCN1CC2.
What is the InChIKey of (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is WAXIXOMNWKMIOA-KNPLXLBZSA-N. The full InChI is InChI=1S/C27H40N4/c1-18-25(20-10-14-30(18)15-11-20)22-9-8-21(29(22)5)24-17-27(3)12-16-31(24)19(2)26(27)23-7-6-13-28(23)4/h6-9,13,18-20,24-26H,10-12,14-17H2,1-5H3/t18-,19-,24?,25?,26?,27?/m1/s1.
What are the key properties of (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane?
(2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 420.65 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dimethyl-6-[1-methyl-5-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrol-2-yl]-3-(1-methylpyrrol-2-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 137454785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).