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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide

C43H55ClN6O6S — CID 146261434

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-(4-methoxypiperidin-1-yl)-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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 146261434) has the molecular formula C43H55ClN6O6S and a molecular weight of 819.47 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-(4-methoxypiperidin-1-yl)-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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide
• PubChem CID: 146261434
• Molecular Formula: C43H55ClN6O6S
• Molecular Weight: 819.47 g/mol
• Exact Mass: 818.36
• 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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide
• SMILES: COC1CCN(c2nn(C)cc2C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1
• InChI: InChI=1S/C43H55ClN6O6S/c1-28-7-5-9-38(55-4)34-13-10-31(34)23-50-26-43(18-6-8-29-21-32(44)12-14-36(29)43)27-56-39-15-11-30(22-37(39)50)41(51)46-57(53,25-28)47-42(52)35-24-48(2)45-40(35)49-19-16-33(54-3)17-20-49/h5,9,11-12,14-15,21-22,24,28,31,33-34,38H,6-8,10,13,16-20,23,25-27H2,1-4H3,(H,46,47,51,52,53)/b9-5+/t28-,31-,34+,38-,43-,57?/m0/s1
• InChIKey: FWDCQBVGJPFIRY-PAZVLBMASA-N
• XLogP: 6.75
• TPSA: 127.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.47
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(4-methoxypiperidin-1-yl)-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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide (CID 146261434) 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-(4-methoxypiperidin-1-yl)-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-(4-methoxypiperidin-1-yl)-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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide is COC1CCN(c2nn(C)cc2C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1.

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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide?

The InChIKey is FWDCQBVGJPFIRY-PAZVLBMASA-N. The full InChI is InChI=1S/C43H55ClN6O6S/c1-28-7-5-9-38(55-4)34-13-10-31(34)23-50-26-43(18-6-8-29-21-32(44)12-14-36(29)43)27-56-39-15-11-30(22-37(39)50)41(51)46-57(53,25-28)47-42(52)35-24-48(2)45-40(35)49-19-16-33(54-3)17-20-49/h5,9,11-12,14-15,21-22,24,28,31,33-34,38H,6-8,10,13,16-20,23,25-27H2,1-4H3,(H,46,47,51,52,53)/b9-5+/t28-,31-,34+,38-,43-,57?/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-(4-methoxypiperidin-1-yl)-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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 819.47 g/mol, XLogP of 6.75, 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,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-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146261434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).