(4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C41H57ClN4O4S — CID 142444987

About (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 142444987) has the molecular formula C41H57ClN4O4S and a molecular weight of 737.45 g/mol. Its IUPAC name is (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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: (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 142444987
• Molecular Formula: C41H57ClN4O4S
• Molecular Weight: 737.45 g/mol
• Exact Mass: 736.38
• IUPAC Name: (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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(CN2CCN(C(C)C)CC2)/C=C/CC(C)C(C)S(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C41H57ClN4O4S/c1-28(2)45-20-18-44(19-21-45)26-41(49-5)17-6-8-29(3)30(4)51(48)43-39(47)32-11-15-38-37(23-32)46(24-33-10-13-36(33)41)25-40(27-50-38)16-7-9-31-22-34(42)12-14-35(31)40/h6,11-12,14-15,17,22-23,28-30,33,36H,7-10,13,16,18-21,24-27H2,1-5H3,(H,43,47)/b17-6+/t29?,30?,33?,36?,40-,41-,51?/m0/s1
• InChIKey: FSDJFCQYFYMQNL-IJLMOBFSSA-N
• XLogP: 6.63
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.45
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 142444987) is (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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(CN2CCN(C(C)C)CC2)/C=C/CC(C)C(C)S(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is FSDJFCQYFYMQNL-IJLMOBFSSA-N. The full InChI is InChI=1S/C41H57ClN4O4S/c1-28(2)45-20-18-44(19-21-45)26-41(49-5)17-6-8-29(3)30(4)51(48)43-39(47)32-11-15-38-37(23-32)46(24-33-10-13-36(33)41)25-40(27-50-38)16-7-9-31-22-34(42)12-14-35(31)40/h6,11-12,14-15,17,22-23,28-30,33,36H,7-10,13,16,18-21,24-27H2,1-5H3,(H,43,47)/b17-6+/t29?,30?,33?,36?,40-,41-,51?/m0/s1.

What are the key properties of (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 737.45 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7'R,8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 142444987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).