(1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C30H38N4O2 — CID 155544447

IUPAC(1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(OCCC3CCCCC3)cccc2[nH]1
InChIInChI=1S/C30H38N4O2/c1-19-8-6-9-20(2)26(19)33-30(35)34-23-15-14-22(18-23)28(34)29-31-24-12-7-13-25(27(24)32-29)36-17-16-21-10-4-3-5-11-21/h6-9,12-13,21-23,28H,3-5,10-11,14-18H2,1-2H3,(H,31,32)(H,33,35)/t22-,23+,28-/m0/s1
InChIKeyVXYAXOPNORQYLV-JWZKTCGFSA-N
MW486.66 g/mol
LogP7.29
Rot. Bonds6

About (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155544447) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155544447
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name(1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(OCCC3CCCCC3)cccc2[nH]1
InChIInChI=1S/C30H38N4O2/c1-19-8-6-9-20(2)26(19)33-30(35)34-23-15-14-22(18-23)28(34)29-31-24-12-7-13-25(27(24)32-29)36-17-16-21-10-4-3-5-11-21/h6-9,12-13,21-23,28H,3-5,10-11,14-18H2,1-2H3,(H,31,32)(H,33,35)/t22-,23+,28-/m0/s1
InChIKeyVXYAXOPNORQYLV-JWZKTCGFSA-N
XLogP7.29
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155544447) is (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1cccc(C)c1NC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(OCCC3CCCCC3)cccc2[nH]1.
What is the InChIKey of (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VXYAXOPNORQYLV-JWZKTCGFSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-19-8-6-9-20(2)26(19)33-30(35)34-23-15-14-22(18-23)28(34)29-31-24-12-7-13-25(27(24)32-29)36-17-16-21-10-4-3-5-11-21/h6-9,12-13,21-23,28H,3-5,10-11,14-18H2,1-2H3,(H,31,32)(H,33,35)/t22-,23+,28-/m0/s1.
What are the key properties of (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 7.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-[4-(2-cyclohexylethoxy)-1H-benzimidazol-2-yl]-N-(2,6-dimethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155544447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).