5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C25H18N2O2 — CID 176823176

About 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 176823176) has the molecular formula C25H18N2O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
• PubChem CID: 176823176
• Molecular Formula: C25H18N2O2
• Molecular Weight: 387.49 g/mol
• Exact Mass: 387.19
• IUPAC Name: 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cnc(C([2H])([2H])[2H])c3c2oc2c3ccc3c4ccccc4oc32)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C25H18N2O2/c1-13-10-20(27-11-14(13)2)19-12-26-15(3)22-18-9-8-17-16-6-4-5-7-21(16)28-24(17)25(18)29-23(19)22/h4-12H,1-3H3/i1D3,2D3,3D3
• InChIKey: GWDVXSHOBNLSSN-GQALSZNTSA-N
• XLogP: 6.87
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.49
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The IUPAC name of 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 176823176) is 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

What is the SMILES notation for 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The canonical SMILES for 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is [2H]C([2H])([2H])c1cnc(-c2cnc(C([2H])([2H])[2H])c3c2oc2c3ccc3c4ccccc4oc32)cc1C([2H])([2H])[2H].

What is the InChIKey of 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The InChIKey is GWDVXSHOBNLSSN-GQALSZNTSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-13-10-20(27-11-14(13)2)19-12-26-15(3)22-18-9-8-17-16-6-4-5-7-21(16)28-24(17)25(18)29-23(19)22/h4-12H,1-3H3/i1D3,2D3,3D3.

What are the key properties of 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 387.49 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 176823176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).