N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide

C62H44N10O4 — CID 123929454

About N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide

N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 123929454) has the molecular formula C62H44N10O4 and a molecular weight of 993.10 g/mol. Its IUPAC name is N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 123929454
• Molecular Formula: C62H44N10O4
• Molecular Weight: 993.10 g/mol
• Exact Mass: 992.35
• IUPAC Name: N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(Nc5ccc6cnc(-c7cc(=O)n(-c8ccc(C)c(NC(=O)C=C)c8)c8c7cnc7ccc(Nc9ccc%10ccncc%10c9)cc78)cc6c5)cc4c32)ccc1C
• InChI: InChI=1S/C62H44N10O4/c1-5-57(73)69-54-28-46(16-7-35(54)3)71-59(75)20-11-39-33-64-52-18-14-44(26-49(52)61(39)71)67-42-13-10-38-32-65-56(25-40(38)23-42)48-30-60(76)72(47-17-8-36(4)55(29-47)70-58(74)6-2)62-50-27-45(15-19-53(50)66-34-51(48)62)68-43-12-9-37-21-22-63-31-41(37)24-43/h5-34,67-68H,1-2H2,3-4H3,(H,69,73)(H,70,74)
• InChIKey: YKLOJLFSTUJQKW-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 177.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.10
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide (CID 123929454) is N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(Nc5ccc6cnc(-c7cc(=O)n(-c8ccc(C)c(NC(=O)C=C)c8)c8c7cnc7ccc(Nc9ccc%10ccncc%10c9)cc78)cc6c5)cc4c32)ccc1C.

What is the InChIKey of N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is YKLOJLFSTUJQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N10O4/c1-5-57(73)69-54-28-46(16-7-35(54)3)71-59(75)20-11-39-33-64-52-18-14-44(26-49(52)61(39)71)67-42-13-10-38-32-65-56(25-40(38)23-42)48-30-60(76)72(47-17-8-36(4)55(29-47)70-58(74)6-2)62-50-27-45(15-19-53(50)66-34-51(48)62)68-43-12-9-37-21-22-63-31-41(37)24-43/h5-34,67-68H,1-2H2,3-4H3,(H,69,73)(H,70,74).

What are the key properties of N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?

N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 993.10 g/mol, XLogP of 12.51, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 123929454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).