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]-1-methylpyrazole-4-carboxamide

C38H46ClN5O5S — CID 146260909

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]-1-methylpyrazole-4-carboxamide

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]-1-methylpyrazole-4-carboxamide (PubChem CID 146260909) has the molecular formula C38H46ClN5O5S and a molecular weight of 720.34 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]-1-methylpyrazole-4-carboxamide.

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]-1-methylpyrazole-4-carboxamide
• PubChem CID: 146260909
• Molecular Formula: C38H46ClN5O5S
• Molecular Weight: 720.34 g/mol
• Exact Mass: 719.29
• 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]-1-methylpyrazole-4-carboxamide
• SMILES: COC1/C=C/CC(C)C(C)S(=O)(NC(=O)c2cnn(C)c2)=NC(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H46ClN5O5S/c1-24-7-5-9-34(48-4)31-13-10-28(31)21-44-22-38(16-6-8-26-17-30(39)12-14-32(26)38)23-49-35-15-11-27(18-33(35)44)36(45)41-50(47,25(24)2)42-37(46)29-19-40-43(3)20-29/h5,9,11-12,14-15,17-20,24-25,28,31,34H,6-8,10,13,16,21-23H2,1-4H3,(H,41,42,45,46,47)/b9-5+
• InChIKey: YILJZTWDGFWCMU-WEVVVXLNSA-N
• XLogP: 6.53
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.34
LogP ≤ 5	6.53
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]-1-methylpyrazole-4-carboxamide?

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]-1-methylpyrazole-4-carboxamide (CID 146260909) 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]-1-methylpyrazole-4-carboxamide.

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]-1-methylpyrazole-4-carboxamide?

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]-1-methylpyrazole-4-carboxamide is COC1/C=C/CC(C)C(C)S(=O)(NC(=O)c2cnn(C)c2)=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]-1-methylpyrazole-4-carboxamide?

The InChIKey is YILJZTWDGFWCMU-WEVVVXLNSA-N. The full InChI is InChI=1S/C38H46ClN5O5S/c1-24-7-5-9-34(48-4)31-13-10-28(31)21-44-22-38(16-6-8-26-17-30(39)12-14-32(26)38)23-49-35-15-11-27(18-33(35)44)36(45)41-50(47,25(24)2)42-37(46)29-19-40-43(3)20-29/h5,9,11-12,14-15,17-20,24-25,28,31,34H,6-8,10,13,16,21-23H2,1-4H3,(H,41,42,45,46,47)/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]-1-methylpyrazole-4-carboxamide?

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]-1-methylpyrazole-4-carboxamide has a molecular weight of 720.34 g/mol, XLogP of 6.53, 3 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]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146260909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).