N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide

C41H48ClN5O6S — CID 146261505

About N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide (PubChem CID 146261505) has the molecular formula C41H48ClN5O6S and a molecular weight of 774.38 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide
• PubChem CID: 146261505
• Molecular Formula: C41H48ClN5O6S
• Molecular Weight: 774.38 g/mol
• Exact Mass: 773.30
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N2CC(Oc3cccnc3)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C41H48ClN5O6S/c1-27-6-3-9-37(51-2)34-13-10-30(34)21-47-25-41(16-4-7-28-18-31(42)12-14-35(28)41)26-52-38-15-11-29(19-36(38)47)39(48)44-54(50,24-27)45-40(49)46-22-33(23-46)53-32-8-5-17-43-20-32/h3,5,8-9,11-12,14-15,17-20,27,30,33-34,37H,4,6-7,10,13,16,21-26H2,1-2H3,(H,44,45,48,49,50)/b9-3+/t27-,30-,34+,37-,41-,54?/m0/s1
• InChIKey: FQXJOCAWQJNQNQ-WNAHCLMPSA-N
• XLogP: 6.84
• TPSA: 122.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.38
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide (CID 146261505) is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N2CC(Oc3cccnc3)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide?

The InChIKey is FQXJOCAWQJNQNQ-WNAHCLMPSA-N. The full InChI is InChI=1S/C41H48ClN5O6S/c1-27-6-3-9-37(51-2)34-13-10-30(34)21-47-25-41(16-4-7-28-18-31(42)12-14-35(28)41)26-52-38-15-11-29(19-36(38)47)39(48)44-54(50,24-27)45-40(49)46-22-33(23-46)53-32-8-5-17-43-20-32/h3,5,8-9,11-12,14-15,17-20,27,30,33-34,37H,4,6-7,10,13,16,21-26H2,1-2H3,(H,44,45,48,49,50)/b9-3+/t27-,30-,34+,37-,41-,54?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide has a molecular weight of 774.38 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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]-3-pyridin-3-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 146261505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).