[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]-(6-methoxy-3-pyridinyl)methanone

C31H38N4O4 — CID 110071971

About [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]-(6-methoxy-3-pyridinyl)methanone

[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]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 110071971) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is [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]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [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]-(6-methoxy-3-pyridinyl)methanone
• PubChem CID: 110071971
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: [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]-(6-methoxy-3-pyridinyl)methanone
• SMILES: COc1ccc(C(=O)N2CCC(N3CCCC(C)(C)COc4ccccc4Oc4ncccc4C3)CC2)cn1
• InChI: InChI=1S/C31H38N4O4/c1-31(2)15-7-17-35(25-13-18-34(19-14-25)30(36)23-11-12-28(37-3)33-20-23)21-24-8-6-16-32-29(24)39-27-10-5-4-9-26(27)38-22-31/h4-6,8-12,16,20,25H,7,13-15,17-19,21-22H2,1-3H3
• InChIKey: BXDKGFPABBHEHQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [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]-(6-methoxy-3-pyridinyl)methanone?

The IUPAC name of [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]-(6-methoxy-3-pyridinyl)methanone (CID 110071971) is [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]-(6-methoxy-3-pyridinyl)methanone.

What is the SMILES notation for [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]-(6-methoxy-3-pyridinyl)methanone?

The canonical SMILES for [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]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2CCC(N3CCCC(C)(C)COc4ccccc4Oc4ncccc4C3)CC2)cn1.

What is the InChIKey of [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]-(6-methoxy-3-pyridinyl)methanone?

The InChIKey is BXDKGFPABBHEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-31(2)15-7-17-35(25-13-18-34(19-14-25)30(36)23-11-12-28(37-3)33-20-23)21-24-8-6-16-32-29(24)39-27-10-5-4-9-26(27)38-22-31/h4-6,8-12,16,20,25H,7,13-15,17-19,21-22H2,1-3H3.

What are the key properties of [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]-(6-methoxy-3-pyridinyl)methanone?

[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]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 530.67 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 110071971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).