(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one

C40H50ClN5O5S — CID 149197643

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one (PubChem CID 149197643) has the molecular formula C40H50ClN5O5S and a molecular weight of 748.39 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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one.

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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one
• PubChem CID: 149197643
• Molecular Formula: C40H50ClN5O5S
• Molecular Weight: 748.39 g/mol
• Exact Mass: 747.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one
• SMILES: CO[C@@]1(CN2CCC3=C(C2)N=NC3)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H50ClN5O5S/c1-26-6-4-16-40(50-3,24-45-17-14-30-20-42-43-35(30)22-45)34-11-8-31(34)21-46-23-39(15-5-7-28-18-32(41)10-12-33(28)39)25-51-37-13-9-29(19-36(37)46)38(47)44-52(48,49)27(26)2/h4,9-10,12-13,16,18-19,26-27,31,34H,5-8,11,14-15,17,20-25H2,1-3H3,(H,44,47)/b16-4+/t26-,27+,31-,34+,39-,40+/m0/s1
• InChIKey: XEBPHIQGSRCJLZ-LFZKIRKUSA-N
• XLogP: 6.69
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.39
LogP ≤ 5	6.69
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 (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one?

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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one (CID 149197643) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one.

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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one?

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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one is CO[C@@]1(CN2CCC3=C(C2)N=NC3)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one?

The InChIKey is XEBPHIQGSRCJLZ-LFZKIRKUSA-N. The full InChI is InChI=1S/C40H50ClN5O5S/c1-26-6-4-16-40(50-3,24-45-17-14-30-20-42-43-35(30)22-45)34-11-8-31(34)21-46-23-39(15-5-7-28-18-32(41)10-12-33(28)39)25-51-37-13-9-29(19-36(37)46)38(47)44-52(48,49)27(26)2/h4,9-10,12-13,16,18-19,26-27,31,34H,5-8,11,14-15,17,20-25H2,1-3H3,(H,44,47)/b16-4+/t26-,27+,31-,34+,39-,40+/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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one has a molecular weight of 748.39 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 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'-dioxo-7'-(3,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-ylmethyl)spiro[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]-15'-one is sourced from PubChem (CID 149197643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).