5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide

C29H25ClN4O4 — CID 122180021

IUPAC5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1cc(-c2ccnc(Cl)c2)cnc1NCc1ccc2c(c1)OCC2
InChIInChI=1S/C29H25ClN4O4/c30-27-13-20(7-9-31-27)21-12-23(29(35)34-16-22-17-37-24-3-1-2-4-25(24)38-22)28(33-15-21)32-14-18-5-6-19-8-10-36-26(19)11-18/h1-7,9,11-13,15,22H,8,10,14,16-17H2,(H,32,33)(H,34,35)
InChIKeyRIUCUNLGSJIFLP-UHFFFAOYSA-N
MW529.00 g/mol
LogP4.91
Rot. Bonds7

About 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide

5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide (PubChem CID 122180021) has the molecular formula C29H25ClN4O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
PubChem CID122180021
Molecular FormulaC29H25ClN4O4
Molecular Weight529.00 g/mol
Exact Mass528.16
IUPAC Name5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1cc(-c2ccnc(Cl)c2)cnc1NCc1ccc2c(c1)OCC2
InChIInChI=1S/C29H25ClN4O4/c30-27-13-20(7-9-31-27)21-12-23(29(35)34-16-22-17-37-24-3-1-2-4-25(24)38-22)28(33-15-21)32-14-18-5-6-19-8-10-36-26(19)11-18/h1-7,9,11-13,15,22H,8,10,14,16-17H2,(H,32,33)(H,34,35)
InChIKeyRIUCUNLGSJIFLP-UHFFFAOYSA-N
XLogP4.91
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide (CID 122180021) is 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide is O=C(NCC1COc2ccccc2O1)c1cc(-c2ccnc(Cl)c2)cnc1NCc1ccc2c(c1)OCC2.
What is the InChIKey of 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is RIUCUNLGSJIFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O4/c30-27-13-20(7-9-31-27)21-12-23(29(35)34-16-22-17-37-24-3-1-2-4-25(24)38-22)28(33-15-21)32-14-18-5-6-19-8-10-36-26(19)11-18/h1-7,9,11-13,15,22H,8,10,14,16-17H2,(H,32,33)(H,34,35).
What are the key properties of 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 122180021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).