5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide

C36H31N11O7 — CID 146424498

IUPAC5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3ncccc3-c3ccnc(-c4nc(NC(=O)c5ccc(Cn6ccccc6=O)o5)n[nH]4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N11O7/c1-51-26-15-20(16-27(52-2)31(26)53-3)17-28(48)39-35-41-33(44-45-35)30-23(7-6-12-38-30)21-11-13-37-24(18-21)32-40-36(46-43-32)42-34(50)25-10-9-22(54-25)19-47-14-5-4-8-29(47)49/h4-16,18H,17,19H2,1-3H3,(H2,39,41,44,45,48)(H2,40,42,43,46,50)
InChIKeyVODNRNMRBFZRQO-UHFFFAOYSA-N
MW729.71 g/mol
LogP3.98
Rot. Bonds13

About 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide

5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 146424498) has the molecular formula C36H31N11O7 and a molecular weight of 729.71 g/mol. Its IUPAC name is 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID146424498
Molecular FormulaC36H31N11O7
Molecular Weight729.71 g/mol
Exact Mass729.24
IUPAC Name5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3ncccc3-c3ccnc(-c4nc(NC(=O)c5ccc(Cn6ccccc6=O)o5)n[nH]4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N11O7/c1-51-26-15-20(16-27(52-2)31(26)53-3)17-28(48)39-35-41-33(44-45-35)30-23(7-6-12-38-30)21-11-13-37-24(18-21)32-40-36(46-43-32)42-34(50)25-10-9-22(54-25)19-47-14-5-4-8-29(47)49/h4-16,18H,17,19H2,1-3H3,(H2,39,41,44,45,48)(H2,40,42,43,46,50)
InChIKeyVODNRNMRBFZRQO-UHFFFAOYSA-N
XLogP3.98
TPSA229.95 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.71
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 146424498) is 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide is COc1cc(CC(=O)Nc2n[nH]c(-c3ncccc3-c3ccnc(-c4nc(NC(=O)c5ccc(Cn6ccccc6=O)o5)n[nH]4)c3)n2)cc(OC)c1OC.
What is the InChIKey of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
The InChIKey is VODNRNMRBFZRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N11O7/c1-51-26-15-20(16-27(52-2)31(26)53-3)17-28(48)39-35-41-33(44-45-35)30-23(7-6-12-38-30)21-11-13-37-24(18-21)32-40-36(46-43-32)42-34(50)25-10-9-22(54-25)19-47-14-5-4-8-29(47)49/h4-16,18H,17,19H2,1-3H3,(H2,39,41,44,45,48)(H2,40,42,43,46,50).
What are the key properties of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 729.71 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 146424498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).