tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C58H66N10O7S2 — CID 170585559

About tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170585559) has the molecular formula C58H66N10O7S2 and a molecular weight of 1079.36 g/mol. Its IUPAC name is tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 170585559
• Molecular Formula: C58H66N10O7S2
• Molecular Weight: 1079.36 g/mol
• Exact Mass: 1078.46
• IUPAC Name: tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: C=S1(=O)CC([C@@H]2Cc3cnc(Nc4ccc(C5CCCS5(=O)=O)cc4)cc3CN2c2cnc3c(c2C)NCCO3)CC1c1ccc(Nc2cc3c(cn2)CCN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)C3)cc1
• InChI: InChI=1S/C58H66N10O7S2/c1-35-48(31-62-55-53(35)59-18-21-73-55)68-33-42-27-52(65-44-13-9-37(10-14-44)49-8-7-23-77(49,71)72)61-29-40(42)24-46(68)43-25-50(76(6,70)34-43)38-11-15-45(16-12-38)64-51-26-41-32-66(19-17-39(41)28-60-51)47-30-63-56-54(36(47)2)67(20-22-74-56)57(69)75-58(3,4)5/h9-16,26-31,43,46,49-50,59H,6-8,17-25,32-34H2,1-5H3,(H,60,64)(H,61,65)/t43?,46-,49?,50?,76?/m0/s1
• InChIKey: ZEHGDANKDPURBM-XMWUJXSDSA-N
• XLogP: 9.53
• TPSA: 193.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.36
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170585559) is tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is C=S1(=O)CC([C@@H]2Cc3cnc(Nc4ccc(C5CCCS5(=O)=O)cc4)cc3CN2c2cnc3c(c2C)NCCO3)CC1c1ccc(Nc2cc3c(cn2)CCN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)C3)cc1.

What is the InChIKey of tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is ZEHGDANKDPURBM-XMWUJXSDSA-N. The full InChI is InChI=1S/C58H66N10O7S2/c1-35-48(31-62-55-53(35)59-18-21-73-55)68-33-42-27-52(65-44-13-9-37(10-14-44)49-8-7-23-77(49,71)72)61-29-40(42)24-46(68)43-25-50(76(6,70)34-43)38-11-15-45(16-12-38)64-51-26-41-32-66(19-17-39(41)28-60-51)47-30-63-56-54(36(47)2)67(20-22-74-56)57(69)75-58(3,4)5/h9-16,26-31,43,46,49-50,59H,6-8,17-25,32-34H2,1-5H3,(H,60,64)(H,61,65)/t43?,46-,49?,50?,76?/m0/s1.

What are the key properties of tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 1079.36 g/mol, XLogP of 9.53, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-[4-[4-[(3S)-7-[4-(1,1-dioxothiolan-2-yl)anilino]-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,4-dihydro-1H-2,6-naphthyridin-3-yl]-1-methylidene-1-oxothiolan-2-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170585559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).