4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine

C27H21NO2 — CID 166588109

About 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine

4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 166588109) has the molecular formula C27H21NO2 and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
• PubChem CID: 166588109
• Molecular Formula: C27H21NO2
• Molecular Weight: 395.49 g/mol
• Exact Mass: 395.18
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c4ccccc4oc32)cc1C([2H])(C)C
• InChI: InChI=1S/C27H21NO2/c1-15(2)22-13-23(28-14-16(22)3)21-9-6-8-18-20-12-11-19-17-7-4-5-10-24(17)29-26(19)27(20)30-25(18)21/h4-15H,1-3H3/i3D3,15D
• InChIKey: HYXJCPFALMRCMQ-VWJHETFLSA-N
• XLogP: 7.98
• TPSA: 39.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.49
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine (CID 166588109) is 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c4ccccc4oc32)cc1C([2H])(C)C.

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine?

The InChIKey is HYXJCPFALMRCMQ-VWJHETFLSA-N. The full InChI is InChI=1S/C27H21NO2/c1-15(2)22-13-23(28-14-16(22)3)21-9-6-8-18-20-12-11-19-17-7-4-5-10-24(17)29-26(19)27(20)30-25(18)21/h4-15H,1-3H3/i3D3,15D.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine?

4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 395.49 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166588109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).