N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide

C₄₃H₅₅ClN₆O₇S — CID 154977158

About N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 154977158) has the molecular formula C₄₃H₅₅ClN₆O₇S and a molecular weight of 835.47 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 154977158
• Molecular Formula: C₄₃H₅₅ClN₆O₇S
• Molecular Weight: 835.47 g/mol
• Exact Mass: 834.35
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-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](OCCN2CCOCC2)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C43H55ClN6O7S/c1-29-6-4-8-38(56-21-18-49-16-19-55-20-17-49)34-12-9-32(34)24-50-27-43(15-5-7-30-22-33(44)11-13-36(30)43)28-57-39-14-10-31(23-37(39)50)40(51)46-58(53,26-29)47-41(52)35-25-48(2)45-42(35)54-3/h4,8,10-11,13-14,22-23,25,29,32,34,38H,5-7,9,12,15-21,24,26-28H2,1-3H3,(H,46,47,51,52,53)/b8-4+/t29-,32-,34+,38-,43-,58?/m0/s1
• InChIKey: UKAHSDHWPABJHD-CWTLWGCLSA-N
• XLogP: 5.85
• TPSA: 136.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.47
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide (CID 154977158) is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-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](OCCN2CCOCC2)/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-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is UKAHSDHWPABJHD-CWTLWGCLSA-N. The full InChI is InChI=1S/C43H55ClN6O7S/c1-29-6-4-8-38(56-21-18-49-16-19-55-20-17-49)34-12-9-32(34)24-50-27-43(15-5-7-30-22-33(44)11-13-36(30)43)28-57-39-14-10-31(23-37(39)50)40(51)46-58(53,26-29)47-41(52)35-25-48(2)45-42(35)54-3/h4,8,10-11,13-14,22-23,25,29,32,34,38H,5-7,9,12,15-21,24,26-28H2,1-3H3,(H,46,47,51,52,53)/b8-4+/t29-,32-,34+,38-,43-,58?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 835.47 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 154977158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154977158 — identifiers, structure, computed properties (public domain)

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