tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide

C74H68Cl3FN16O11 — CID 158749839

About tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide

tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide (PubChem CID 158749839) has the molecular formula C74H68Cl3FN16O11 and a molecular weight of 1482.82 g/mol. Its IUPAC name is tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide
• PubChem CID: 158749839
• Molecular Formula: C74H68Cl3FN16O11
• Molecular Weight: 1482.82 g/mol
• Exact Mass: 1480.43
• IUPAC Name: tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide
• SMILES: Cc1nc2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(F)C3)c2nc1C.Cc1nc2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2nc1C.Cc1nc2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)OC(C)(C)C)c2nc1C
• InChI: InChI=1S/C26H24ClFN6O3.C26H26ClN5O4.C22H18ClN5O4/c1-14-15(2)32-22-18-8-19(24(36)30-9-16-4-6-17(27)7-5-16)25(37)34(23(18)29-10-20(22)31-14)11-21(35)33-12-26(3,28)13-33;1-14-15(2)31-22-18-10-19(24(34)29-11-16-6-8-17(27)9-7-16)25(35)32(13-21(33)36-26(3,4)5)23(18)28-12-20(22)30-14;1-11-12(2)27-19-15-7-16(21(31)25-8-13-3-5-14(23)6-4-13)22(32)28(10-18(29)30)20(15)24-9-17(19)26-11/h4-8,10H,9,11-13H2,1-3H3,(H,30,36);6-10,12H,11,13H2,1-5H3,(H,29,34);3-7,9H,8,10H2,1-2H3,(H,25,31)(H,29,30)
• InChIKey: INIJOLPVJWZJTE-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 353.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.82
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide?

The IUPAC name of tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide (CID 158749839) is tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide.

What is the SMILES notation for tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide?

The canonical SMILES for tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide is Cc1nc2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(F)C3)c2nc1C.Cc1nc2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2nc1C.Cc1nc2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)OC(C)(C)C)c2nc1C.

What is the InChIKey of tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide?

The InChIKey is INIJOLPVJWZJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O3.C26H26ClN5O4.C22H18ClN5O4/c1-14-15(2)32-22-18-8-19(24(36)30-9-16-4-6-17(27)7-5-16)25(37)34(23(18)29-10-20(22)31-14)11-21(35)33-12-26(3,28)13-33;1-14-15(2)31-22-18-10-19(24(34)29-11-16-6-8-17(27)9-7-16)25(35)32(13-21(33)36-26(3,4)5)23(18)28-12-20(22)30-14;1-11-12(2)27-19-15-7-16(21(31)25-8-13-3-5-14(23)6-4-13)22(32)28(10-18(29)30)20(15)24-9-17(19)26-11/h4-8,10H,9,11-13H2,1-3H3,(H,30,36);6-10,12H,11,13H2,1-5H3,(H,29,34);3-7,9H,8,10H2,1-2H3,(H,25,31)(H,29,30).

What are the key properties of tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide?

tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide has a molecular weight of 1482.82 g/mol, XLogP of 9.62, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetate;2-[9-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-8-oxopyrazino[2,3-f][1,8]naphthyridin-7-yl]acetic acid;N-[(4-chlorophenyl)methyl]-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-8-oxopyrazino[2,3-c][1,8]naphthyridine-9-carboxamide is sourced from PubChem (CID 158749839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).