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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide

C46H59ClN6O6S — CID 146261242

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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide (PubChem CID 146261242) has the molecular formula C46H59ClN6O6S and a molecular weight of 859.53 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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide
• PubChem CID: 146261242
• Molecular Formula: C46H59ClN6O6S
• Molecular Weight: 859.53 g/mol
• Exact Mass: 858.39
• 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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc(CN3CCN(C4COC4)CC3)n(C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C46H59ClN6O6S/c1-31-6-4-8-42(57-3)39-12-9-34(39)24-53-29-46(15-5-7-32-20-36(47)11-13-40(32)46)30-59-43-14-10-33(22-41(43)53)44(54)48-60(56,28-31)49-45(55)35-21-37(50(2)23-35)25-51-16-18-52(19-17-51)38-26-58-27-38/h4,8,10-11,13-14,20-23,31,34,38-39,42H,5-7,9,12,15-19,24-30H2,1-3H3,(H,48,49,54,55,56)/b8-4+/t31-,34-,39+,42-,46-,60?/m0/s1
• InChIKey: CDZUDEIEMOSDAT-LQCWFWMWSA-N
• XLogP: 6.26
• TPSA: 117.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.53
LogP ≤ 5	6.26
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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide (CID 146261242) 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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc(CN3CCN(C4COC4)CC3)n(C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide?

The InChIKey is CDZUDEIEMOSDAT-LQCWFWMWSA-N. The full InChI is InChI=1S/C46H59ClN6O6S/c1-31-6-4-8-42(57-3)39-12-9-34(39)24-53-29-46(15-5-7-32-20-36(47)11-13-40(32)46)30-59-43-14-10-33(22-41(43)53)44(54)48-60(56,28-31)49-45(55)35-21-37(50(2)23-35)25-51-16-18-52(19-17-51)38-26-58-27-38/h4,8,10-11,13-14,20-23,31,34,38-39,42H,5-7,9,12,15-19,24-30H2,1-3H3,(H,48,49,54,55,56)/b8-4+/t31-,34-,39+,42-,46-,60?/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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 859.53 g/mol, XLogP of 6.26, 6 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]-1-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146261242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).