N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C39H48ClN5O7S — CID 160791072

About N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 160791072) has the molecular formula C39H48ClN5O7S and a molecular weight of 766.36 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 160791072
• Molecular Formula: C39H48ClN5O7S
• Molecular Weight: 766.36 g/mol
• Exact Mass: 765.30
• IUPAC Name: N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(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@H](OC)/C=C\[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H48ClN5O7S/c1-24-8-14-34(49-3)35(50-4)29-12-9-27(29)19-45-22-39(16-6-7-25-17-28(40)11-13-31(25)39)23-52-33-15-10-26(18-32(33)45)36(46)42-53(48,21-24)43-37(47)30-20-44(2)41-38(30)51-5/h8,10-11,13-15,17-18,20,24,27,29,34-35H,6-7,9,12,16,19,21-23H2,1-5H3,(H,42,43,46,47,48)/b14-8-/t24-,27-,29+,34+,35+,39-,53?/m0/s1
• InChIKey: SBVGIQIQOHRASW-HTBDIEKVSA-N
• XLogP: 5.77
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.36
LogP ≤ 5	5.77
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'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 160791072) is N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(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'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(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@H](OC)/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'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is SBVGIQIQOHRASW-HTBDIEKVSA-N. The full InChI is InChI=1S/C39H48ClN5O7S/c1-24-8-14-34(49-3)35(50-4)29-12-9-27(29)19-45-22-39(16-6-7-25-17-28(40)11-13-31(25)39)23-52-33-15-10-26(18-32(33)45)36(46)42-53(48,21-24)43-37(47)30-20-44(2)41-38(30)51-5/h8,10-11,13-15,17-18,20,24,27,29,34-35H,6-7,9,12,16,19,21-23H2,1-5H3,(H,42,43,46,47,48)/b14-8-/t24-,27-,29+,34+,35+,39-,53?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 766.36 g/mol, XLogP of 5.77, 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'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 160791072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).