5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one

C27H40N4O4 — CID 146339476

IUPAC5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
SMILESCOCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(COCC(C)(C)C)[C@@H](C)O)ccc21
InChIInChI=1S/C27H40N4O4/c1-18-12-21(15-30(6)26(18)33)25-29-22-13-20(8-9-24(22)31(25)10-11-34-7)14-28-23(19(2)32)16-35-17-27(3,4)5/h8-9,12-13,15,19,23,28,32H,10-11,14,16-17H2,1-7H3/t19-,23?/m1/s1
InChIKeyLFSWUXPWNMVMEJ-HWYAHNCWSA-N
MW484.64 g/mol
LogP3.26
Rot. Bonds11

About 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one

5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one (PubChem CID 146339476) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
PubChem CID146339476
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Name5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
SMILESCOCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(COCC(C)(C)C)[C@@H](C)O)ccc21
InChIInChI=1S/C27H40N4O4/c1-18-12-21(15-30(6)26(18)33)25-29-22-13-20(8-9-24(22)31(25)10-11-34-7)14-28-23(19(2)32)16-35-17-27(3,4)5/h8-9,12-13,15,19,23,28,32H,10-11,14,16-17H2,1-7H3/t19-,23?/m1/s1
InChIKeyLFSWUXPWNMVMEJ-HWYAHNCWSA-N
XLogP3.26
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one (CID 146339476) is 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one is COCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(COCC(C)(C)C)[C@@H](C)O)ccc21.
What is the InChIKey of 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is LFSWUXPWNMVMEJ-HWYAHNCWSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-18-12-21(15-30(6)26(18)33)25-29-22-13-20(8-9-24(22)31(25)10-11-34-7)14-28-23(19(2)32)16-35-17-27(3,4)5/h8-9,12-13,15,19,23,28,32H,10-11,14,16-17H2,1-7H3/t19-,23?/m1/s1.
What are the key properties of 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 484.64 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 146339476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).