N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide

C24H25N3O3 — CID 66967669

IUPACN-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCC(C)c1c(CN(C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)oc2ccccc12
InChIInChI=1S/C24H25N3O3/c1-15(2)23-18-6-4-5-7-19(18)30-20(23)14-27(3)22(29)11-8-16-12-17-9-10-21(28)26-24(17)25-13-16/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,25,26,28)
InChIKeyYCAWGHSZKLZKQE-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.51
Rot. Bonds5

About N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide

N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 66967669) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID66967669
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCC(C)c1c(CN(C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)oc2ccccc12
InChIInChI=1S/C24H25N3O3/c1-15(2)23-18-6-4-5-7-19(18)30-20(23)14-27(3)22(29)11-8-16-12-17-9-10-21(28)26-24(17)25-13-16/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,25,26,28)
InChIKeyYCAWGHSZKLZKQE-UHFFFAOYSA-N
XLogP4.51
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 66967669) is N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide is CC(C)c1c(CN(C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)oc2ccccc12.
What is the InChIKey of N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is YCAWGHSZKLZKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15(2)23-18-6-4-5-7-19(18)30-20(23)14-27(3)22(29)11-8-16-12-17-9-10-21(28)26-24(17)25-13-16/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,25,26,28).
What are the key properties of N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide?
N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 66967669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).