2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate

C29H24ClN3O7 — CID 56600437

About 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate

2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate (PubChem CID 56600437) has the molecular formula C29H24ClN3O7 and a molecular weight of 561.98 g/mol. Its IUPAC name is 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate
• PubChem CID: 56600437
• Molecular Formula: C29H24ClN3O7
• Molecular Weight: 561.98 g/mol
• Exact Mass: 561.13
• IUPAC Name: 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CCOC(=O)c1ccc(Cl)nc1
• InChI: InChI=1S/C29H24ClN3O7/c1-3-17-18-10-16(38-2)5-6-22(18)32-25-19(17)13-33-23(25)11-21-20(26(33)34)14-40-28(36)29(21,37)8-9-39-27(35)15-4-7-24(30)31-12-15/h4-7,10-12,37H,3,8-9,13-14H2,1-2H3/t29-/m0/s1
• InChIKey: CATKTKHASGXMRQ-LJAQVGFWSA-N
• XLogP: 3.54
• TPSA: 129.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.98
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate?

The IUPAC name of 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate (CID 56600437) is 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate.

What is the SMILES notation for 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate?

The canonical SMILES for 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate is CCc1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CCOC(=O)c1ccc(Cl)nc1.

What is the InChIKey of 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate?

The InChIKey is CATKTKHASGXMRQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24ClN3O7/c1-3-17-18-10-16(38-2)5-6-22(18)32-25-19(17)13-33-23(25)11-21-20(26(33)34)14-40-28(36)29(21,37)8-9-39-27(35)15-4-7-24(30)31-12-15/h4-7,10-12,37H,3,8-9,13-14H2,1-2H3/t29-/m0/s1.

What are the key properties of 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate?

2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate has a molecular weight of 561.98 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(19S)-10-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]ethyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 56600437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).