4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine

C28H23NO2 — CID 169291810

About 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine

4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 169291810) has the molecular formula C28H23NO2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine
• PubChem CID: 169291810
• Molecular Formula: C28H23NO2
• Molecular Weight: 410.53 g/mol
• Exact Mass: 410.20
• IUPAC Name: 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cc3oc4ccccc4c3c3c2oc2ccccc23)cc1C([2H])([2H])C(C)C
• InChI: InChI=1S/C28H23NO2/c1-16(2)12-18-13-22(29-15-17(18)3)21-14-25-26(19-8-4-6-10-23(19)30-25)27-20-9-5-7-11-24(20)31-28(21)27/h4-11,13-16H,12H2,1-3H3/i3D3,12D2
• InChIKey: ZRUHMSIHSGVXEB-LGJFGZQHSA-N
• XLogP: 8.05
• TPSA: 39.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.53
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine (CID 169291810) is 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cc3oc4ccccc4c3c3c2oc2ccccc23)cc1C([2H])([2H])C(C)C.

What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine?

The InChIKey is ZRUHMSIHSGVXEB-LGJFGZQHSA-N. The full InChI is InChI=1S/C28H23NO2/c1-16(2)12-18-13-22(29-15-17(18)3)21-14-25-26(19-8-4-6-10-23(19)30-25)27-20-9-5-7-11-24(20)31-28(21)27/h4-11,13-16H,12H2,1-3H3/i3D3,12D2.

What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine?

4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 410.53 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169291810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).