N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C39H50ClN5O7S — CID 146261621

About N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 146261621) has the molecular formula C39H50ClN5O7S and a molecular weight of 768.38 g/mol. Its IUPAC name is N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 146261621
• Molecular Formula: C39H50ClN5O7S
• Molecular Weight: 768.38 g/mol
• Exact Mass: 767.31
• IUPAC Name: N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• SMILES: COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCCO3)CC2CCC2C(OC)/C=C/C(O)C(C)C1C
• InChI: InChI=1S/C39H50ClN5O7S/c1-24-25(2)53(49,43-38(48)32-23-44(3)41-39(32)51-5)42-37(47)27-12-16-36-33(20-27)45(22-29-11-14-31(29)35(50-4)17-15-34(24)46)21-28-10-13-30(40)19-26(28)9-7-6-8-18-52-36/h10,12-13,15-17,19-20,23-25,29,31,34-35,46H,6-9,11,14,18,21-22H2,1-5H3,(H,42,43,47,48,49)/b17-15+
• InChIKey: LIQJXUOHYWPZAB-BMRADRMJSA-N
• XLogP: 6.14
• 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	768.38
LogP ≤ 5	6.14
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-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 146261621) is N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCCO3)CC2CCC2C(OC)/C=C/C(O)C(C)C1C.

What is the InChIKey of N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is LIQJXUOHYWPZAB-BMRADRMJSA-N. The full InChI is InChI=1S/C39H50ClN5O7S/c1-24-25(2)53(49,43-38(48)32-23-44(3)41-39(32)51-5)42-37(47)27-12-16-36-33(20-27)45(22-29-11-14-31(29)35(50-4)17-15-34(24)46)21-28-10-13-30(40)19-26(28)9-7-6-8-18-52-36/h10,12-13,15-17,19-20,23-25,29,31,34-35,46H,6-9,11,14,18,21-22H2,1-5H3,(H,42,43,47,48,49)/b17-15+.

What are the key properties of N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 768.38 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(25E)-6-chloro-24-hydroxy-27-methoxy-22,23-dimethyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.03,8.015,33.028,31]tetratriaconta-3(8),4,6,15(33),16,18(34),20,25-octaen-21-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146261621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).