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

C28H30N4O4 — CID 71736346

IUPACmethyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2
InChIInChI=1S/C28H30N4O4/c1-18(2)19-6-4-8-22(12-19)31-27(34)20-7-5-9-23(13-20)32-11-10-24-21(17-32)14-29-15-25(24)28(35)30-16-26(33)36-3/h4-9,12-15,18H,10-11,16-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyKFYUPVJUHVUEPF-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.92
Rot. Bonds7

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

methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate (PubChem CID 71736346) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate
PubChem CID71736346
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namemethyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2
InChIInChI=1S/C28H30N4O4/c1-18(2)19-6-4-8-22(12-19)31-27(34)20-7-5-9-23(13-20)32-11-10-24-21(17-32)14-29-15-25(24)28(35)30-16-26(33)36-3/h4-9,12-15,18H,10-11,16-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyKFYUPVJUHVUEPF-UHFFFAOYSA-N
XLogP3.92
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate (CID 71736346) is methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2.
What is the InChIKey of methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate?
The InChIKey is KFYUPVJUHVUEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18(2)19-6-4-8-22(12-19)31-27(34)20-7-5-9-23(13-20)32-11-10-24-21(17-32)14-29-15-25(24)28(35)30-16-26(33)36-3/h4-9,12-15,18H,10-11,16-17H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate?
methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate has a molecular weight of 486.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate is sourced from PubChem (CID 71736346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).