methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate

C26H25N3O4S — CID 42360804

IUPACmethyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)c1
InChIInChI=1S/C26H25N3O4S/c1-17-23(15-28-24(30)9-8-21-7-4-12-34-21)22-10-11-29(16-20(22)14-27-17)25(31)18-5-3-6-19(13-18)26(32)33-2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,28,30)/b9-8+
InChIKeyWLAQOBCQZJZQPQ-CMDGGOBGSA-N
MW475.57 g/mol
LogP3.77
Rot. Bonds6

About methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate

methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate (PubChem CID 42360804) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
PubChem CID42360804
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namemethyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)c1
InChIInChI=1S/C26H25N3O4S/c1-17-23(15-28-24(30)9-8-21-7-4-12-34-21)22-10-11-29(16-20(22)14-27-17)25(31)18-5-3-6-19(13-18)26(32)33-2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,28,30)/b9-8+
InChIKeyWLAQOBCQZJZQPQ-CMDGGOBGSA-N
XLogP3.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
The IUPAC name of methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate (CID 42360804) is methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
The canonical SMILES for methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)c1.
What is the InChIKey of methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
The InChIKey is WLAQOBCQZJZQPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-17-23(15-28-24(30)9-8-21-7-4-12-34-21)22-10-11-29(16-20(22)14-27-17)25(31)18-5-3-6-19(13-18)26(32)33-2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,28,30)/b9-8+.
What are the key properties of methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate?
methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate has a molecular weight of 475.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-methyl-5-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate is sourced from PubChem (CID 42360804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).