N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride

C18H26Cl2N4O3 — CID 172911746

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride
SMILESCl.Cl.O=C(COCc1nc2ccccc2[nH]1)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O
InChIInChI=1S/C18H24N4O3.2ClH/c23-16-6-12-8-19-7-11(12)5-15(16)22-18(24)10-25-9-17-20-13-3-1-2-4-14(13)21-17;;/h1-4,11-12,15-16,19,23H,5-10H2,(H,20,21)(H,22,24);2*1H/t11-,12+,15-,16-;;/m0../s1
InChIKeyATDYXDOWABDNBL-YJVXOMETSA-N
MW417.34 g/mol
LogP1.40
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride (PubChem CID 172911746) has the molecular formula C18H26Cl2N4O3 and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride
PubChem CID172911746
Molecular FormulaC18H26Cl2N4O3
Molecular Weight417.34 g/mol
Exact Mass416.14
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride
SMILESCl.Cl.O=C(COCc1nc2ccccc2[nH]1)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O
InChIInChI=1S/C18H24N4O3.2ClH/c23-16-6-12-8-19-7-11(12)5-15(16)22-18(24)10-25-9-17-20-13-3-1-2-4-14(13)21-17;;/h1-4,11-12,15-16,19,23H,5-10H2,(H,20,21)(H,22,24);2*1H/t11-,12+,15-,16-;;/m0../s1
InChIKeyATDYXDOWABDNBL-YJVXOMETSA-N
XLogP1.40
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride with MolForge

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Related Compounds

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1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
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N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
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[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride (CID 172911746) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride is Cl.Cl.O=C(COCc1nc2ccccc2[nH]1)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride?
The InChIKey is ATDYXDOWABDNBL-YJVXOMETSA-N. The full InChI is InChI=1S/C18H24N4O3.2ClH/c23-16-6-12-8-19-7-11(12)5-15(16)22-18(24)10-25-9-17-20-13-3-1-2-4-14(13)21-17;;/h1-4,11-12,15-16,19,23H,5-10H2,(H,20,21)(H,22,24);2*1H/t11-,12+,15-,16-;;/m0../s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride has a molecular weight of 417.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride is sourced from PubChem (CID 172911746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).