N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

C27H34N6O3 — CID 177171131

IUPACN,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc(CN3CCCCC3)c2o1
InChIInChI=1S/C27H34N6O3/c1-30(2)27(35)24-17-22-15-21(16-23(26(22)36-24)18-31-10-4-3-5-11-31)20-7-6-12-32(19-20)25(34)8-13-33-14-9-28-29-33/h7,9,14-17H,3-6,8,10-13,18-19H2,1-2H3
InChIKeyHBZFMMCJXLVIDD-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.42
Rot. Bonds7

About N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 177171131) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
PubChem CID177171131
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC NameN,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc(CN3CCCCC3)c2o1
InChIInChI=1S/C27H34N6O3/c1-30(2)27(35)24-17-22-15-21(16-23(26(22)36-24)18-31-10-4-3-5-11-31)20-7-6-12-32(19-20)25(34)8-13-33-14-9-28-29-33/h7,9,14-17H,3-6,8,10-13,18-19H2,1-2H3
InChIKeyHBZFMMCJXLVIDD-UHFFFAOYSA-N
XLogP3.42
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (CID 177171131) is N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc(CN3CCCCC3)c2o1.
What is the InChIKey of N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is HBZFMMCJXLVIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-30(2)27(35)24-17-22-15-21(16-23(26(22)36-24)18-31-10-4-3-5-11-31)20-7-6-12-32(19-20)25(34)8-13-33-14-9-28-29-33/h7,9,14-17H,3-6,8,10-13,18-19H2,1-2H3.
What are the key properties of N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 177171131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).