(4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone

C31H36ClN3O3 — CID 110071969

About (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone

(4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone (PubChem CID 110071969) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone
• PubChem CID: 110071969
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone
• SMILES: CC1(C)CCCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)Cc2cccnc2Oc2ccccc2OC1
• InChI: InChI=1S/C31H36ClN3O3/c1-31(2)16-6-18-35(26-14-19-34(20-15-26)30(36)23-10-12-25(32)13-11-23)21-24-7-5-17-33-29(24)38-28-9-4-3-8-27(28)37-22-31/h3-5,7-13,17,26H,6,14-16,18-22H2,1-2H3
• InChIKey: GDFANHZNLJCREB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone (CID 110071969) is (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone is CC1(C)CCCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)Cc2cccnc2Oc2ccccc2OC1.

What is the InChIKey of (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone?

The InChIKey is GDFANHZNLJCREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-31(2)16-6-18-35(26-14-19-34(20-15-26)30(36)23-10-12-25(32)13-11-23)21-24-7-5-17-33-29(24)38-28-9-4-3-8-27(28)37-22-31/h3-5,7-13,17,26H,6,14-16,18-22H2,1-2H3.

What are the key properties of (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone?

(4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone has a molecular weight of 534.10 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110071969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).