methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate

C26H27N3O3 — CID 71736176

IUPACmethyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate
SMILESCOC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2
InChIInChI=1S/C26H27N3O3/c1-17(2)18-6-4-8-21(12-18)28-25(30)19-7-5-9-22(13-19)29-11-10-23-20(16-29)14-27-15-24(23)26(31)32-3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,28,30)
InChIKeyHTJCJGPUYPCIIH-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.81
Rot. Bonds5

About methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate

methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate (PubChem CID 71736176) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate
PubChem CID71736176
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namemethyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate
SMILESCOC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2
InChIInChI=1S/C26H27N3O3/c1-17(2)18-6-4-8-21(12-18)28-25(30)19-7-5-9-22(13-19)29-11-10-23-20(16-29)14-27-15-24(23)26(31)32-3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,28,30)
InChIKeyHTJCJGPUYPCIIH-UHFFFAOYSA-N
XLogP4.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate?
The IUPAC name of methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate (CID 71736176) is methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate.
What is the SMILES notation for methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate?
The canonical SMILES for methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate is COC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2.
What is the InChIKey of methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate?
The InChIKey is HTJCJGPUYPCIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17(2)18-6-4-8-21(12-18)28-25(30)19-7-5-9-22(13-19)29-11-10-23-20(16-29)14-27-15-24(23)26(31)32-3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,28,30).
What are the key properties of methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate?
methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate is sourced from PubChem (CID 71736176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).