4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine

C25H17NO3 — CID 176873980

IUPAC4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(OC)ccn2)c2oc3c(ccc4c5ccccc5oc43)c12
InChIInChI=1S/C25H17NO3/c1-14-7-8-18(20-13-15(27-2)11-12-26-20)23-22(14)19-10-9-17-16-5-3-4-6-21(16)28-24(17)25(19)29-23/h3-13H,1-2H3/i1D3
InChIKeyIRGUPUDYHTYYKI-FIBGUPNXSA-N
MW382.43 g/mol
LogP6.86
Rot. Bonds3

About 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine

4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine (PubChem CID 176873980) has the molecular formula C25H17NO3 and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine.

Molecular Properties

Compound Name4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine
PubChem CID176873980
Molecular FormulaC25H17NO3
Molecular Weight382.43 g/mol
Exact Mass382.14
IUPAC Name4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(OC)ccn2)c2oc3c(ccc4c5ccccc5oc43)c12
InChIInChI=1S/C25H17NO3/c1-14-7-8-18(20-13-15(27-2)11-12-26-20)23-22(14)19-10-9-17-16-5-3-4-6-21(16)28-24(17)25(19)29-23/h3-13H,1-2H3/i1D3
InChIKeyIRGUPUDYHTYYKI-FIBGUPNXSA-N
XLogP6.86
TPSA48.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine with MolForge

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Related Compounds

4-methyl-2-(1-methyldibenzofuran-4-yl)pyridine
CID 171576824
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
CID 176873979
CID 176873979
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-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 153428694
2-phenyl-5-(trideuteriomethyl)-8-[4-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 155610894
4-tert-butyl-2-(2-methoxydibenzofuran-4-yl)pyridine
CID 155386640
8-pyridin-2-yl-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 122419767
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
2-(1-fluorodibenzofuran-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine
CID 162708001
4-(4-tert-butylphenyl)-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)pyridine
CID 166043906
2-(7-phenyldibenzofuran-4-yl)-4-(trideuteriomethyl)pyridine
CID 166573759

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine?
The IUPAC name of 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine (CID 176873980) is 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine.
What is the SMILES notation for 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine?
The canonical SMILES for 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine is [2H]C([2H])([2H])c1ccc(-c2cc(OC)ccn2)c2oc3c(ccc4c5ccccc5oc43)c12.
What is the InChIKey of 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine?
The InChIKey is IRGUPUDYHTYYKI-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H17NO3/c1-14-7-8-18(20-13-15(27-2)11-12-26-20)23-22(14)19-10-9-17-16-5-3-4-6-21(16)28-24(17)25(19)29-23/h3-13H,1-2H3/i1D3.
What are the key properties of 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine?
4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine has a molecular weight of 382.43 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine is sourced from PubChem (CID 176873980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).