methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate

C23H20ClN5O3 — CID 25060158

IUPACmethyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)nc2)c(Cl)c1
InChIInChI=1S/C23H20ClN5O3/c1-31-23(30)15-10-17(24)21(26-13-15)14-2-4-19(25-12-14)22-27-18-5-3-16(11-20(18)28-22)29-6-8-32-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,27,28)
InChIKeyUJWXMKMTULNOEB-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.96
Rot. Bonds4

About methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate

methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 25060158) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID25060158
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Namemethyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)nc2)c(Cl)c1
InChIInChI=1S/C23H20ClN5O3/c1-31-23(30)15-10-17(24)21(26-13-15)14-2-4-19(25-12-14)22-27-18-5-3-16(11-20(18)28-22)29-6-8-32-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,27,28)
InChIKeyUJWXMKMTULNOEB-UHFFFAOYSA-N
XLogP3.96
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate (CID 25060158) is methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)nc2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is UJWXMKMTULNOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-31-23(30)15-10-17(24)21(26-13-15)14-2-4-19(25-12-14)22-27-18-5-3-16(11-20(18)28-22)29-6-8-32-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,27,28).
What are the key properties of methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 449.90 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 25060158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).