triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate

C40H45ClN6O7S — CID 138668216

About triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate

triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate (PubChem CID 138668216) has the molecular formula C40H45ClN6O7S and a molecular weight of 789.36 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate.

Molecular Properties

• Compound Name: triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate
• PubChem CID: 138668216
• Molecular Formula: C40H45ClN6O7S
• Molecular Weight: 789.36 g/mol
• Exact Mass: 788.28
• IUPAC Name: triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate
• SMILES: CO[C@@]1(CC(=O)On2nnc3cccnc32)/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/C40H45ClN6O7S/c1-25-7-4-17-40(52-3,21-36(48)54-47-37-33(43-45-47)9-6-18-42-37)32-13-10-29(32)22-46-23-39(16-5-8-27-19-30(41)12-14-31(27)39)24-53-35-15-11-28(20-34(35)46)38(49)44-55(50,51)26(25)2/h4,6,9,11-12,14-15,17-20,25-26,29,32H,5,7-8,10,13,16,21-24H2,1-3H3,(H,44,49)/b17-4+/t25-,26+,29-,32+,39-,40+/m0/s1
• InChIKey: VAYOTMICBSMQLZ-FNECSRNVSA-N
• XLogP: 5.45
• TPSA: 154.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.36
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate?

The IUPAC name of triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate (CID 138668216) is triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate.

What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate?

The canonical SMILES for triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate is CO[C@@]1(CC(=O)On2nnc3cccnc32)/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 triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate?

The InChIKey is VAYOTMICBSMQLZ-FNECSRNVSA-N. The full InChI is InChI=1S/C40H45ClN6O7S/c1-25-7-4-17-40(52-3,21-36(48)54-47-37-33(43-45-47)9-6-18-42-37)32-13-10-29(32)22-46-23-39(16-5-8-27-19-30(41)12-14-31(27)39)24-53-35-15-11-28(20-34(35)46)38(49)44-55(50,51)26(25)2/h4,6,9,11-12,14-15,17-20,25-26,29,32H,5,7-8,10,13,16,21-24H2,1-3H3,(H,44,49)/b17-4+/t25-,26+,29-,32+,39-,40+/m0/s1.

What are the key properties of triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate?

triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate has a molecular weight of 789.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for triazolo[4,5-b]pyridin-3-yl 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]acetate is sourced from PubChem (CID 138668216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).