4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine

C37H35NO — CID 176583641

IUPAC4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCCCC2)CC1
InChIInChI=1S/C37H35NO/c1-24-23-38-34(21-31(24)26-14-18-37(19-15-26)16-5-2-6-17-37)30-11-7-10-29-33-20-27-13-12-25-8-3-4-9-28(25)32(27)22-35(33)39-36(29)30/h3-4,7-13,20-23,26H,2,5-6,14-19H2,1H3/i1D3,26D
InChIKeyIFZHIMJSNBBSHD-FFXBUATQSA-N
MW513.72 g/mol
LogP10.87
Rot. Bonds3

About 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine

4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine (PubChem CID 176583641) has the molecular formula C37H35NO and a molecular weight of 513.72 g/mol. Its IUPAC name is 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine
PubChem CID176583641
Molecular FormulaC37H35NO
Molecular Weight513.72 g/mol
Exact Mass513.30
IUPAC Name4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCCCC2)CC1
InChIInChI=1S/C37H35NO/c1-24-23-38-34(21-31(24)26-14-18-37(19-15-26)16-5-2-6-17-37)30-11-7-10-29-33-20-27-13-12-25-8-3-4-9-28(25)32(27)22-35(33)39-36(29)30/h3-4,7-13,20-23,26H,2,5-6,14-19H2,1H3/i1D3,26D
InChIKeyIFZHIMJSNBBSHD-FFXBUATQSA-N
XLogP10.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine
CID 176846616
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
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine
CID 172534744
CID 176624387
CID 176624387
4-(1-deuterio-4,4-dimethylcyclohexyl)-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)pyridine
CID 157396309
CID 176624417
CID 176624417
CID 176624334
CID 176624334
4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 158314441
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl]pyridine
CID 176846602
2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503562
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576

Frequently Asked Questions

What is the IUPAC name of 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine (CID 176583641) is 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCCCC2)CC1.
What is the InChIKey of 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine?
The InChIKey is IFZHIMJSNBBSHD-FFXBUATQSA-N. The full InChI is InChI=1S/C37H35NO/c1-24-23-38-34(21-31(24)26-14-18-37(19-15-26)16-5-2-6-17-37)30-11-7-10-29-33-20-27-13-12-25-8-3-4-9-28(25)32(27)22-35(33)39-36(29)30/h3-4,7-13,20-23,26H,2,5-6,14-19H2,1H3/i1D3,26D.
What are the key properties of 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine?
4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine has a molecular weight of 513.72 g/mol, XLogP of 10.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176583641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).