N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide

C39H48ClN5O7S — CID 154977167

About N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 154977167) has the molecular formula C39H48ClN5O7S and a molecular weight of 766.36 g/mol. Its IUPAC name is N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 154977167
• Molecular Formula: C39H48ClN5O7S
• Molecular Weight: 766.36 g/mol
• Exact Mass: 765.30
• IUPAC Name: N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide
• SMILES: COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(CC2CCC2C(OC)/C=C/C(O)C(C)C1C)CC1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H48ClN5O7S/c1-23-24(2)53(49,43-37(48)30-20-44(3)41-38(30)51-5)42-36(47)26-9-14-35-32(18-26)45(19-27-8-11-29(27)34(50-4)15-13-33(23)46)21-39(22-52-35)16-6-7-25-17-28(40)10-12-31(25)39/h9-10,12-15,17-18,20,23-24,27,29,33-34,46H,6-8,11,16,19,21-22H2,1-5H3,(H,42,43,47,48,49)/b15-13+
• InChIKey: UPVOMYHUJPNXFW-FYWRMAATSA-N
• XLogP: 5.50
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.36
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 154977167) is N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(CC2CCC2C(OC)/C=C/C(O)C(C)C1C)CC1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is UPVOMYHUJPNXFW-FYWRMAATSA-N. The full InChI is InChI=1S/C39H48ClN5O7S/c1-23-24(2)53(49,43-37(48)30-20-44(3)41-38(30)51-5)42-36(47)26-9-14-35-32(18-26)45(19-27-8-11-29(27)34(50-4)15-13-33(23)46)21-39(22-52-35)16-6-7-25-17-28(40)10-12-31(25)39/h9-10,12-15,17-18,20,23-24,27,29,33-34,46H,6-8,11,16,19,21-22H2,1-5H3,(H,42,43,47,48,49)/b15-13+.

What are the key properties of N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide?

N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 766.36 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8'E)-7-chloro-10'-hydroxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 154977167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).