N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C₄₀H₅₃N₅O₇S — CID 159767432

About N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 159767432) has the molecular formula C₄₀H₅₃N₅O₇S and a molecular weight of 747.96 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 159767432
• Molecular Formula: C₄₀H₅₃N₅O₇S
• Molecular Weight: 747.96 g/mol
• Exact Mass: 747.37
• IUPAC Name: N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• SMILES: COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CC[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C40H53N5O7S/c1-25-9-13-32-27(18-25)8-7-17-40(32)23-45-20-29-10-12-30(29)35(50-5)16-15-34(49-4)26(2)22-53(48,43-38(47)31-21-44(3)41-39(31)51-6)42-37(46)28-11-14-36(52-24-40)33(45)19-28/h9,11,13-14,18-19,21,26,29-30,34-35H,7-8,10,12,15-17,20,22-24H2,1-6H3,(H,42,43,46,47,48)/t26-,29+,30-,34+,35+,40+,53?/m1/s1
• InChIKey: AMAAVNYZWLSNHA-ADCBBENSSA-N
• XLogP: 5.65
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.96
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 159767432) is N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CC[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is AMAAVNYZWLSNHA-ADCBBENSSA-N. The full InChI is InChI=1S/C40H53N5O7S/c1-25-9-13-32-27(18-25)8-7-17-40(32)23-45-20-29-10-12-30(29)35(50-5)16-15-34(49-4)26(2)22-53(48,43-38(47)31-21-44(3)41-39(31)51-6)42-37(46)28-11-14-36(52-24-40)33(45)19-28/h9,11,13-14,18-19,21,26,29-30,34-35H,7-8,10,12,15-17,20,22-24H2,1-6H3,(H,42,43,46,47,48)/t26-,29+,30-,34+,35+,40+,53?/m1/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 747.96 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 159767432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159767432 — identifiers, structure, computed properties (public domain)

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