(2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate

C37H44ClN5O6S — CID 146260884

About (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate

(2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate (PubChem CID 146260884) has the molecular formula C37H44ClN5O6S and a molecular weight of 722.31 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate.

Molecular Properties

• Compound Name: (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate
• PubChem CID: 146260884
• Molecular Formula: C37H44ClN5O6S
• Molecular Weight: 722.31 g/mol
• Exact Mass: 721.27
• IUPAC Name: (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)OCc2ccnn2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C37H44ClN5O6S/c1-42-29(15-17-39-42)22-48-36(45)41-50(46)18-5-3-4-8-33(47-2)30-12-9-27(30)21-43-23-37(16-6-7-25-19-28(38)11-13-31(25)37)24-49-34-14-10-26(20-32(34)43)35(44)40-50/h4,8,10-11,13-15,17,19-20,27,30,33H,3,5-7,9,12,16,18,21-24H2,1-2H3,(H,40,41,44,45,46)/b8-4+/t27-,30+,33-,37-,50?/m0/s1
• InChIKey: PCUPUNRUXQIKTJ-AWLDHJHTSA-N
• XLogP: 6.39
• TPSA: 124.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.31
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate?

The IUPAC name of (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate (CID 146260884) is (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate.

What is the SMILES notation for (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate?

The canonical SMILES for (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate is CO[C@H]1/C=C/CCCS(=O)(NC(=O)OCc2ccnn2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate?

The InChIKey is PCUPUNRUXQIKTJ-AWLDHJHTSA-N. The full InChI is InChI=1S/C37H44ClN5O6S/c1-42-29(15-17-39-42)22-48-36(45)41-50(46)18-5-3-4-8-33(47-2)30-12-9-27(30)21-43-23-37(16-6-7-25-19-28(38)11-13-31(25)37)24-49-34-14-10-26(20-32(34)43)35(44)40-50/h4,8,10-11,13-15,17,19-20,27,30,33H,3,5-7,9,12,16,18,21-24H2,1-2H3,(H,40,41,44,45,46)/b8-4+/t27-,30+,33-,37-,50?/m0/s1.

What are the key properties of (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate?

(2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate has a molecular weight of 722.31 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate is sourced from PubChem (CID 146260884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).