1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone

C27H34N6O2 — CID 171156128

IUPAC1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2C[C@H]3C[C@H](Oc4cnccn4)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)CC1
InChIInChI=1S/C27H34N6O2/c1-18-30-23-5-3-4-6-24(23)33(18)25-13-20-16-32(22-7-11-31(12-8-22)19(2)34)17-21(20)14-26(25)35-27-15-28-9-10-29-27/h3-6,9-10,15,20-22,25-26H,7-8,11-14,16-17H2,1-2H3/t20-,21+,25-,26-/m0/s1
InChIKeyAMMLIGNXVUNTDX-PJTSNVSCSA-N
MW474.61 g/mol
LogP3.48
Rot. Bonds4

About 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone

1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone (PubChem CID 171156128) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
PubChem CID171156128
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2C[C@H]3C[C@H](Oc4cnccn4)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)CC1
InChIInChI=1S/C27H34N6O2/c1-18-30-23-5-3-4-6-24(23)33(18)25-13-20-16-32(22-7-11-31(12-8-22)19(2)34)17-21(20)14-26(25)35-27-15-28-9-10-29-27/h3-6,9-10,15,20-22,25-26H,7-8,11-14,16-17H2,1-2H3/t20-,21+,25-,26-/m0/s1
InChIKeyAMMLIGNXVUNTDX-PJTSNVSCSA-N
XLogP3.48
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone (CID 171156128) is 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2C[C@H]3C[C@H](Oc4cnccn4)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)CC1.
What is the InChIKey of 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is AMMLIGNXVUNTDX-PJTSNVSCSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-18-30-23-5-3-4-6-24(23)33(18)25-13-20-16-32(22-7-11-31(12-8-22)19(2)34)17-21(20)14-26(25)35-27-15-28-9-10-29-27/h3-6,9-10,15,20-22,25-26H,7-8,11-14,16-17H2,1-2H3/t20-,21+,25-,26-/m0/s1.
What are the key properties of 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 474.61 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171156128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).