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-ethoxy-1-methylpyrazole-4-carboxamide

C39H48ClN5O6S — CID 154977164

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-ethoxy-1-methylpyrazole-4-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-ethoxy-1-methylpyrazole-4-carboxamide (PubChem CID 154977164) has the molecular formula C39H48ClN5O6S and a molecular weight of 750.36 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-ethoxy-1-methylpyrazole-4-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-ethoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 154977164
• Molecular Formula: C39H48ClN5O6S
• Molecular Weight: 750.36 g/mol
• Exact Mass: 749.30
• 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-ethoxy-1-methylpyrazole-4-carboxamide
• SMILES: CCOc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H48ClN5O6S/c1-5-50-38-31(21-44(3)41-38)37(47)43-52(48)22-25(2)8-6-10-34(49-4)30-14-11-28(30)20-45-23-39(17-7-9-26-18-29(40)13-15-32(26)39)24-51-35-16-12-27(19-33(35)45)36(46)42-52/h6,10,12-13,15-16,18-19,21,25,28,30,34H,5,7-9,11,14,17,20,22-24H2,1-4H3,(H,42,43,46,47,48)/b10-6+/t25-,28-,30+,34-,39-,52?/m0/s1
• InChIKey: SUQPRKXPGFDYMQ-BNPJJLCCSA-N
• XLogP: 6.54
• TPSA: 124.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.36
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethoxy-1-methylpyrazole-4-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-ethoxy-1-methylpyrazole-4-carboxamide (CID 154977164) 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-ethoxy-1-methylpyrazole-4-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-ethoxy-1-methylpyrazole-4-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-ethoxy-1-methylpyrazole-4-carboxamide is CCOc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)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-ethoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is SUQPRKXPGFDYMQ-BNPJJLCCSA-N. The full InChI is InChI=1S/C39H48ClN5O6S/c1-5-50-38-31(21-44(3)41-38)37(47)43-52(48)22-25(2)8-6-10-34(49-4)30-14-11-28(30)20-45-23-39(17-7-9-26-18-29(40)13-15-32(26)39)24-51-35-16-12-27(19-33(35)45)36(46)42-52/h6,10,12-13,15-16,18-19,21,25,28,30,34H,5,7-9,11,14,17,20,22-24H2,1-4H3,(H,42,43,46,47,48)/b10-6+/t25-,28-,30+,34-,39-,52?/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-ethoxy-1-methylpyrazole-4-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-ethoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 750.36 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-ethoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 154977164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).