N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide

C41H53N5O5S — CID 167575342

About N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide

N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide (PubChem CID 167575342) has the molecular formula C41H53N5O5S and a molecular weight of 727.97 g/mol. Its IUPAC name is N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide
• PubChem CID: 167575342
• Molecular Formula: C41H53N5O5S
• Molecular Weight: 727.97 g/mol
• Exact Mass: 727.38
• IUPAC Name: N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide
• SMILES: CCC1CC/C=C/C(OC)C2CCC2CN2CC3(CCCc4cc(C)ccc43)COc3ccc(cc32)C(=O)N=S1(=O)NC(=O)CCc1ccnn1C
• InChI: InChI=1S/C41H53N5O5S/c1-5-33-10-6-7-11-37(50-4)34-16-13-31(34)25-46-26-41(21-8-9-29-23-28(2)12-17-35(29)41)27-51-38-18-14-30(24-36(38)46)40(48)44-52(33,49)43-39(47)19-15-32-20-22-42-45(32)3/h7,11-12,14,17-18,20,22-24,31,33-34,37H,5-6,8-10,13,15-16,19,21,25-27H2,1-4H3,(H,43,44,47,48,49)/b11-7+
• InChIKey: CFLZRFBXASVMJR-YRNVUSSQSA-N
• XLogP: 6.64
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.97
LogP ≤ 5	6.64
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)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide?

The IUPAC name of N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide (CID 167575342) is N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide.

What is the SMILES notation for N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide?

The canonical SMILES for N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide is CCC1CC/C=C/C(OC)C2CCC2CN2CC3(CCCc4cc(C)ccc43)COc3ccc(cc32)C(=O)N=S1(=O)NC(=O)CCc1ccnn1C.

What is the InChIKey of N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide?

The InChIKey is CFLZRFBXASVMJR-YRNVUSSQSA-N. The full InChI is InChI=1S/C41H53N5O5S/c1-5-33-10-6-7-11-37(50-4)34-16-13-31(34)25-46-26-41(21-8-9-29-23-28(2)12-17-35(29)41)27-51-38-18-14-30(24-36(38)46)40(48)44-52(33,49)43-39(47)19-15-32-20-22-42-45(32)3/h7,11-12,14,17-18,20,22-24,31,33-34,37H,5-6,8-10,13,15-16,19,21,25-27H2,1-4H3,(H,43,44,47,48,49)/b11-7+.

What are the key properties of N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide?

N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide has a molecular weight of 727.97 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8'E)-12'-ethyl-7'-methoxy-7-methyl-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]-3-(2-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 167575342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).