(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine

C40H52ClN5O5S — CID 159866718

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine (PubChem CID 159866718) has the molecular formula C40H52ClN5O5S and a molecular weight of 750.41 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine
• PubChem CID: 159866718
• Molecular Formula: C40H52ClN5O5S
• Molecular Weight: 750.41 g/mol
• Exact Mass: 749.34
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine
• SMILES: C1CC2=C(CN1)N=NC2.CO[C@@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NCc2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C34H43ClN2O5S.C6H9N3/c1-23-6-4-15-34(21-38,41-3)30-11-9-27(30)19-37-20-33(14-5-7-26-17-28(35)10-12-29(26)33)22-42-32-13-8-25(16-31(32)37)18-36-43(39,40)24(23)2;1-2-7-4-6-5(1)3-8-9-6/h4,8,10,12-13,15-17,21,23-24,27,30,36H,5-7,9,11,14,18-20,22H2,1-3H3;7H,1-4H2/b15-4+;/t23-,24+,27-,30+,33-,34+;/m0./s1
• InChIKey: NRUZZCOQKIKTMD-OYFQDZDLSA-N
• XLogP: 6.53
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.41
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine (CID 159866718) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine is C1CC2=C(CN1)N=NC2.CO[C@@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NCc2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine?

The InChIKey is NRUZZCOQKIKTMD-OYFQDZDLSA-N. The full InChI is InChI=1S/C34H43ClN2O5S.C6H9N3/c1-23-6-4-15-34(21-38,41-3)30-11-9-27(30)19-37-20-33(14-5-7-26-17-28(35)10-12-29(26)33)22-42-32-13-8-25(16-31(32)37)18-36-43(39,40)24(23)2;1-2-7-4-6-5(1)3-8-9-6/h4,8,10,12-13,15-17,21,23-24,27,30,36H,5-7,9,11,14,18-20,22H2,1-3H3;7H,1-4H2/b15-4+;/t23-,24+,27-,30+,33-,34+;/m0./s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine has a molecular weight of 750.41 g/mol, XLogP of 6.53, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 159866718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).