N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide

C36H42ClN5O6S — CID 156892454

About N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide

N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 156892454) has the molecular formula C36H42ClN5O6S and a molecular weight of 708.28 g/mol. Its IUPAC name is N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 156892454
• Molecular Formula: C36H42ClN5O6S
• Molecular Weight: 708.28 g/mol
• Exact Mass: 707.25
• IUPAC Name: N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)NS2(=O)=NC(=O)C(C)(C)OC/C=C\[C@H](O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc2cc43)cn1
• InChI: InChI=1S/C36H42ClN5O6S/c1-35(2)34(45)40-49(46,39-33(44)25-18-38-41(3)19-25)27-10-13-32-30(17-27)42(20-24-8-11-28(24)31(43)7-5-15-48-35)21-36(22-47-32)14-4-6-23-16-26(37)9-12-29(23)36/h5,7,9-10,12-13,16-19,24,28,31,43H,4,6,8,11,14-15,20-22H2,1-3H3,(H,39,40,44,45,46)/b7-5-/t24-,28+,31-,36-,49?/m0/s1
• InChIKey: UYBVKHNNMIDGMC-GYQYINJNSA-N
• XLogP: 5.00
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.28
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide (CID 156892454) is N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NS2(=O)=NC(=O)C(C)(C)OC/C=C\[C@H](O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc2cc43)cn1.

What is the InChIKey of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is UYBVKHNNMIDGMC-GYQYINJNSA-N. The full InChI is InChI=1S/C36H42ClN5O6S/c1-35(2)34(45)40-49(46,39-33(44)25-18-38-41(3)19-25)27-10-13-32-30(17-27)42(20-24-8-11-28(24)31(43)7-5-15-48-35)21-36(22-47-32)14-4-6-23-16-26(37)9-12-29(23)36/h5,7,9-10,12-13,16-19,24,28,31,43H,4,6,8,11,14-15,20-22H2,1-3H3,(H,39,40,44,45,46)/b7-5-/t24-,28+,31-,36-,49?/m0/s1.

What are the key properties of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide?

N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 708.28 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-hydroxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 156892454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).