N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide

C41H54ClN3O7S — CID 146261608

About N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide

N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide (PubChem CID 146261608) has the molecular formula C41H54ClN3O7S and a molecular weight of 768.42 g/mol. Its IUPAC name is N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide.

Molecular Properties

• Compound Name: N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide
• PubChem CID: 146261608
• Molecular Formula: C41H54ClN3O7S
• Molecular Weight: 768.42 g/mol
• Exact Mass: 767.34
• IUPAC Name: N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide
• SMILES: COC1/C=C/CC(C)C(C)S(=O)(NC(=O)COC2(C)CCOCC2)=NC(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C41H54ClN3O7S/c1-27-7-5-9-36(49-4)33-13-10-31(33)23-45-25-41(16-6-8-29-21-32(42)12-14-34(29)41)26-51-37-15-11-30(22-35(37)45)39(47)44-53(48,28(27)2)43-38(46)24-52-40(3)17-19-50-20-18-40/h5,9,11-12,14-15,21-22,27-28,31,33,36H,6-8,10,13,16-20,23-26H2,1-4H3,(H,43,44,46,47,48)/b9-5+
• InChIKey: QNRUWQIPCAZFPM-WEVVVXLNSA-N
• XLogP: 7.06
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.42
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide?

The IUPAC name of N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide (CID 146261608) is N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide.

What is the SMILES notation for N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide?

The canonical SMILES for N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide is COC1/C=C/CC(C)C(C)S(=O)(NC(=O)COC2(C)CCOCC2)=NC(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide?

The InChIKey is QNRUWQIPCAZFPM-WEVVVXLNSA-N. The full InChI is InChI=1S/C41H54ClN3O7S/c1-27-7-5-9-36(49-4)33-13-10-31(33)23-45-25-41(16-6-8-29-21-32(42)12-14-34(29)41)26-51-37-15-11-30(22-35(37)45)39(47)44-53(48,28(27)2)43-38(46)24-52-40(3)17-19-50-20-18-40/h5,9,11-12,14-15,21-22,27-28,31,33,36H,6-8,10,13,16-20,23-26H2,1-4H3,(H,43,44,46,47,48)/b9-5+.

What are the key properties of N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide?

N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide has a molecular weight of 768.42 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8'E)-7-chloro-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[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]-13'-yl]-2-(4-methyloxan-4-yl)oxyacetamide is sourced from PubChem (CID 146261608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).