(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one

C38H44ClN7O5S — CID 158587357

About (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one (PubChem CID 158587357) has the molecular formula C38H44ClN7O5S and a molecular weight of 746.33 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one
• PubChem CID: 158587357
• Molecular Formula: C38H44ClN7O5S
• Molecular Weight: 746.33 g/mol
• Exact Mass: 745.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(Nc2nc(=O)[nH]c3nn(C)cc23)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H44ClN7O5S/c1-23-6-4-8-32(50-3)28-12-9-26(28)18-46-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-51-33-14-10-25(17-31(33)46)36(47)44-52(49,20-23)43-35-29-19-45(2)42-34(29)40-37(48)41-35/h4,8,10-11,13-14,16-17,19,23,26,28,32H,5-7,9,12,15,18,20-22H2,1-3H3,(H2,40,41,42,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,52?/m0/s1
• InChIKey: HTZMKCSLPLUUEF-QAXIVJNQSA-N
• XLogP: 6.06
• TPSA: 143.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.33
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one (CID 158587357) is (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one is CO[C@H]1/C=C/C[C@H](C)CS(=O)(Nc2nc(=O)[nH]c3nn(C)cc23)=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)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one?

The InChIKey is HTZMKCSLPLUUEF-QAXIVJNQSA-N. The full InChI is InChI=1S/C38H44ClN7O5S/c1-23-6-4-8-32(50-3)28-12-9-26(28)18-46-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-51-33-14-10-25(17-31(33)46)36(47)44-52(49,20-23)43-35-29-19-45(2)42-34(29)40-37(48)41-35/h4,8,10-11,13-14,16-17,19,23,26,28,32H,5-7,9,12,15,18,20-22H2,1-3H3,(H2,40,41,42,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,52?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one has a molecular weight of 746.33 g/mol, XLogP of 6.06, 3 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)-7-chloro-7'-methoxy-11'-methyl-13'-[(2-methyl-6-oxo-7H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[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]-15'-one is sourced from PubChem (CID 158587357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).