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

C24H27N5O3 — CID 164917773

IUPAC(E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC(NCCN)C(=O)N3)oc2ccccc12
InChIInChI=1S/C24H27N5O3/c1-15-18-5-3-4-6-20(18)32-21(15)14-29(2)22(30)8-7-16-11-17-12-19(26-10-9-25)24(31)28-23(17)27-13-16/h3-8,11,13,19,26H,9-10,12,14,25H2,1-2H3,(H,27,28,31)/b8-7+
InChIKeyABMVCQBDNVFSED-BQYQJAHWSA-N
MW433.51 g/mol
LogP2.22
Rot. Bonds7

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

(E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 164917773) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID164917773
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name(E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC(NCCN)C(=O)N3)oc2ccccc12
InChIInChI=1S/C24H27N5O3/c1-15-18-5-3-4-6-20(18)32-21(15)14-29(2)22(30)8-7-16-11-17-12-19(26-10-9-25)24(31)28-23(17)27-13-16/h3-8,11,13,19,26H,9-10,12,14,25H2,1-2H3,(H,27,28,31)/b8-7+
InChIKeyABMVCQBDNVFSED-BQYQJAHWSA-N
XLogP2.22
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 164917773) is (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC(NCCN)C(=O)N3)oc2ccccc12.
What is the InChIKey of (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is ABMVCQBDNVFSED-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15-18-5-3-4-6-20(18)32-21(15)14-29(2)22(30)8-7-16-11-17-12-19(26-10-9-25)24(31)28-23(17)27-13-16/h3-8,11,13,19,26H,9-10,12,14,25H2,1-2H3,(H,27,28,31)/b8-7+.
What are the key properties of (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 433.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 164917773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).