18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

C25H18N2O2 — CID 176823146

IUPAC18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
SMILES[2H]Cc1cc(-c2cccc3c2oc2cc4c(cc23)oc2c(C([2H])([2H])[2H])nccc24)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C25H18N2O2/c1-13-9-21(27-12-14(13)2)18-6-4-5-16-19-10-22-20(11-23(19)29-25(16)18)17-7-8-26-15(3)24(17)28-22/h4-12H,1-3H3/i1D,2D3,3D3
InChIKeyCPPVNGXIIDXDBN-RMUUIYQFSA-N
MW385.47 g/mol
LogP6.87
Rot. Bonds4

About 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (PubChem CID 176823146) has the molecular formula C25H18N2O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.

Molecular Properties

Compound Name18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
PubChem CID176823146
Molecular FormulaC25H18N2O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
SMILES[2H]Cc1cc(-c2cccc3c2oc2cc4c(cc23)oc2c(C([2H])([2H])[2H])nccc24)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C25H18N2O2/c1-13-9-21(27-12-14(13)2)18-6-4-5-16-19-10-22-20(11-23(19)29-25(16)18)17-7-8-26-15(3)24(17)28-22/h4-12H,1-3H3/i1D,2D3,3D3
InChIKeyCPPVNGXIIDXDBN-RMUUIYQFSA-N
XLogP6.87
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene with MolForge

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Related Compounds

2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 168829481
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503562
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
10-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-f]isoquinoline
CID 172522593
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
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
8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823647

Frequently Asked Questions

What is the IUPAC name of 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
The IUPAC name of 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (CID 176823146) is 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.
What is the SMILES notation for 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
The canonical SMILES for 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is [2H]Cc1cc(-c2cccc3c2oc2cc4c(cc23)oc2c(C([2H])([2H])[2H])nccc24)ncc1C([2H])([2H])[2H].
What is the InChIKey of 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
The InChIKey is CPPVNGXIIDXDBN-RMUUIYQFSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-13-9-21(27-12-14(13)2)18-6-4-5-16-19-10-22-20(11-23(19)29-25(16)18)17-7-8-26-15(3)24(17)28-22/h4-12H,1-3H3/i1D,2D3,3D3.
What are the key properties of 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene has a molecular weight of 385.47 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 18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is sourced from PubChem (CID 176823146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).