pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate

C29H40N4O5 — CID 146314999

IUPACpentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
SMILESCCCCCOC(=O)C(COC)NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1
InChIInChI=1S/C29H40N4O5/c1-4-5-6-11-38-29(35)25(19-36-3)30-16-22-7-8-26-24(15-22)32-27(23-14-20(2)28(34)31-17-23)33(26)18-21-9-12-37-13-10-21/h7-8,14-15,17,21,25,30H,4-6,9-13,16,18-19H2,1-3H3,(H,31,34)
InChIKeyJXZUZAYECYQJIV-UHFFFAOYSA-N
MW524.66 g/mol
LogP3.96
Rot. Bonds13

About pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate

pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate (PubChem CID 146314999) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate.

Molecular Properties

Compound Namepentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
PubChem CID146314999
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Namepentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
SMILESCCCCCOC(=O)C(COC)NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1
InChIInChI=1S/C29H40N4O5/c1-4-5-6-11-38-29(35)25(19-36-3)30-16-22-7-8-26-24(15-22)32-27(23-14-20(2)28(34)31-17-23)33(26)18-21-9-12-37-13-10-21/h7-8,14-15,17,21,25,30H,4-6,9-13,16,18-19H2,1-3H3,(H,31,34)
InChIKeyJXZUZAYECYQJIV-UHFFFAOYSA-N
XLogP3.96
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
The IUPAC name of pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate (CID 146314999) is pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate.
What is the SMILES notation for pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
The canonical SMILES for pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate is CCCCCOC(=O)C(COC)NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1.
What is the InChIKey of pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
The InChIKey is JXZUZAYECYQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-4-5-6-11-38-29(35)25(19-36-3)30-16-22-7-8-26-24(15-22)32-27(23-14-20(2)28(34)31-17-23)33(26)18-21-9-12-37-13-10-21/h7-8,14-15,17,21,25,30H,4-6,9-13,16,18-19H2,1-3H3,(H,31,34).
What are the key properties of pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate has a molecular weight of 524.66 g/mol, XLogP of 3.96, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate is sourced from PubChem (CID 146314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).