(14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C25H27ClN2O3 — CID 176792414

About (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

(14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792414) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 176792414
• Molecular Formula: C25H27ClN2O3
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.17
• IUPAC Name: (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: COc1ccc2c(c1N1CCC(Cl)CC1)[C@@H](C)N1CCc3cc4c(cc3C1=C2)OCO4
• InChI: InChI=1S/C25H27ClN2O3/c1-15-24-17(3-4-21(29-2)25(24)27-8-6-18(26)7-9-27)11-20-19-13-23-22(30-14-31-23)12-16(19)5-10-28(15)20/h3-4,11-13,15,18H,5-10,14H2,1-2H3/t15-/m1/s1
• InChIKey: LDFUTNNFZMWSGK-OAHLLOKOSA-N
• XLogP: 5.06
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792414) is (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1N1CCC(Cl)CC1)[C@@H](C)N1CCc3cc4c(cc3C1=C2)OCO4.

What is the InChIKey of (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is LDFUTNNFZMWSGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-15-24-17(3-4-21(29-2)25(24)27-8-6-18(26)7-9-27)11-20-19-13-23-22(30-14-31-23)12-16(19)5-10-28(15)20/h3-4,11-13,15,18H,5-10,14H2,1-2H3/t15-/m1/s1.

What are the key properties of (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

(14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 438.96 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).