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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(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
SMILESCCOc1nn(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
InChIInChI=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
InChIKeySUQPRKXPGFDYMQ-BNPJJLCCSA-N
MW750.36 g/mol
LogP6.54
Rot. Bonds5
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 154977164 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.