methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate

C28H39N3O4 — CID 44577817

IUPACmethyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN(C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C28H39N3O4/c1-20(2)28(27(32)35-6,21-10-12-22(33-4)13-11-21)16-8-18-31(3)17-7-9-26-29-24-15-14-23(34-5)19-25(24)30-26/h10-15,19-20H,7-9,16-18H2,1-6H3,(H,29,30)
InChIKeyDLWFVOPXZORRGF-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.99
Rot. Bonds13

About methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate

methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (PubChem CID 44577817) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
PubChem CID44577817
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Namemethyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN(C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C28H39N3O4/c1-20(2)28(27(32)35-6,21-10-12-22(33-4)13-11-21)16-8-18-31(3)17-7-9-26-29-24-15-14-23(34-5)19-25(24)30-26/h10-15,19-20H,7-9,16-18H2,1-6H3,(H,29,30)
InChIKeyDLWFVOPXZORRGF-UHFFFAOYSA-N
XLogP4.99
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The IUPAC name of methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (CID 44577817) is methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate is COC(=O)C(CCCN(C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The InChIKey is DLWFVOPXZORRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-20(2)28(27(32)35-6,21-10-12-22(33-4)13-11-21)16-8-18-31(3)17-7-9-26-29-24-15-14-23(34-5)19-25(24)30-26/h10-15,19-20H,7-9,16-18H2,1-6H3,(H,29,30).
What are the key properties of methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate has a molecular weight of 481.64 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate is sourced from PubChem (CID 44577817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).