3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide

C39H51N3O6S — CID 158155154

About 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide

3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide (PubChem CID 158155154) has the molecular formula C39H51N3O6S and a molecular weight of 689.92 g/mol. Its IUPAC name is 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide
• PubChem CID: 158155154
• Molecular Formula: C39H51N3O6S
• Molecular Weight: 689.92 g/mol
• Exact Mass: 689.35
• IUPAC Name: 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide
• SMILES: COC1CC(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)C1
• InChI: InChI=1S/C39H51N3O6S/c1-25-10-14-33-27(17-25)8-6-16-39(33)23-42-21-29-11-13-32(29)35(47-4)9-5-7-26(2)22-49(45,41-38(44)30-18-31(19-30)46-3)40-37(43)28-12-15-36(48-24-39)34(42)20-28/h5,9-10,12,14-15,17,20,26,29-32,35H,6-8,11,13,16,18-19,21-24H2,1-4H3,(H,40,41,43,44,45)/b9-5+/t26-,29-,30?,31?,32+,35-,39-,49?/m0/s1
• InChIKey: GAMBCHIDGQPVKV-ARPXTSMNSA-N
• XLogP: 6.17
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.92
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide?

The IUPAC name of 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide (CID 158155154) is 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide is COC1CC(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)C1.

What is the InChIKey of 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide?

The InChIKey is GAMBCHIDGQPVKV-ARPXTSMNSA-N. The full InChI is InChI=1S/C39H51N3O6S/c1-25-10-14-33-27(17-25)8-6-16-39(33)23-42-21-29-11-13-32(29)35(47-4)9-5-7-26(2)22-49(45,41-38(44)30-18-31(19-30)46-3)40-37(43)28-12-15-36(48-24-39)34(42)20-28/h5,9-10,12,14-15,17,20,26,29-32,35H,6-8,11,13,16,18-19,21-24H2,1-4H3,(H,40,41,43,44,45)/b9-5+/t26-,29-,30?,31?,32+,35-,39-,49?/m0/s1.

What are the key properties of 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide?

3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide has a molecular weight of 689.92 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 158155154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).