2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide

C29H32N6O3 — CID 53475957

IUPAC2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(COC2CCNCC2)c1)c1cccc2[nH]c(-c3ccnc(N4CCOCC4)c3)nc12
InChIInChI=1S/C29H32N6O3/c36-29(32-22-4-1-3-20(17-22)19-38-23-8-10-30-11-9-23)24-5-2-6-25-27(24)34-28(33-25)21-7-12-31-26(18-21)35-13-15-37-16-14-35/h1-7,12,17-18,23,30H,8-11,13-16,19H2,(H,32,36)(H,33,34)
InChIKeyVDXHRXUPUFWYJS-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.98
Rot. Bonds7

About 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide

2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 53475957) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID53475957
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(COC2CCNCC2)c1)c1cccc2[nH]c(-c3ccnc(N4CCOCC4)c3)nc12
InChIInChI=1S/C29H32N6O3/c36-29(32-22-4-1-3-20(17-22)19-38-23-8-10-30-11-9-23)24-5-2-6-25-27(24)34-28(33-25)21-7-12-31-26(18-21)35-13-15-37-16-14-35/h1-7,12,17-18,23,30H,8-11,13-16,19H2,(H,32,36)(H,33,34)
InChIKeyVDXHRXUPUFWYJS-UHFFFAOYSA-N
XLogP3.98
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide (CID 53475957) is 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide is O=C(Nc1cccc(COC2CCNCC2)c1)c1cccc2[nH]c(-c3ccnc(N4CCOCC4)c3)nc12.
What is the InChIKey of 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is VDXHRXUPUFWYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-29(32-22-4-1-3-20(17-22)19-38-23-8-10-30-11-9-23)24-5-2-6-25-27(24)34-28(33-25)21-7-12-31-26(18-21)35-13-15-37-16-14-35/h1-7,12,17-18,23,30H,8-11,13-16,19H2,(H,32,36)(H,33,34).
What are the key properties of 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 53475957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).