N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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

C38H46ClN5O7S — CID 146261533

About N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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,10'R)-7-chloro-7',10'-dimethoxy-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 146261533) has the molecular formula C38H46ClN5O7S and a molecular weight of 752.33 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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,10'R)-7-chloro-7',10'-dimethoxy-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: 146261533
• Molecular Formula: C38H46ClN5O7S
• Molecular Weight: 752.33 g/mol
• Exact Mass: 751.28
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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](OC)/C=C/[C@H](OC)CC1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H46ClN5O7S/c1-43-21-30(37(40-43)50-4)36(46)42-52(47)17-15-28(48-2)10-14-33(49-3)29-11-7-26(29)20-44-22-38(16-5-6-24-18-27(39)9-12-31(24)38)23-51-34-13-8-25(19-32(34)44)35(45)41-52/h8-10,12-14,18-19,21,26,28-29,33H,5-7,11,15-17,20,22-23H2,1-4H3,(H,41,42,45,46,47)/b14-10+/t26-,28-,29+,33-,38-,52?/m0/s1
• InChIKey: ZLNKGEIQEVMVJE-PEKPCHAPSA-N
• XLogP: 5.52
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.33
LogP ≤ 5	5.52
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,10'R)-7-chloro-7',10'-dimethoxy-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,10'R)-7-chloro-7',10'-dimethoxy-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 146261533) is N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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,10'R)-7-chloro-7',10'-dimethoxy-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,10'R)-7-chloro-7',10'-dimethoxy-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](OC)/C=C/[C@H](OC)CC1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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 ZLNKGEIQEVMVJE-PEKPCHAPSA-N. The full InChI is InChI=1S/C38H46ClN5O7S/c1-43-21-30(37(40-43)50-4)36(46)42-52(47)17-15-28(48-2)10-14-33(49-3)29-11-7-26(29)20-44-22-38(16-5-6-24-18-27(39)9-12-31(24)38)23-51-34-13-8-25(19-32(34)44)35(45)41-52/h8-10,12-14,18-19,21,26,28-29,33H,5-7,11,15-17,20,22-23H2,1-4H3,(H,41,42,45,46,47)/b14-10+/t26-,28-,29+,33-,38-,52?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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,10'R)-7-chloro-7',10'-dimethoxy-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 752.33 g/mol, XLogP of 5.52, 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,10'R)-7-chloro-7',10'-dimethoxy-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 146261533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).