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

C37H35NO — CID 176846616

IUPAC4-(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
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC2(CCCCC2)CC1
InChIInChI=1S/C37H35NO/c1-24-23-38-33(22-32(24)26-16-20-37(21-17-26)18-5-2-6-19-37)31-11-7-10-29-30-15-14-27-13-12-25-8-3-4-9-28(25)34(27)36(30)39-35(29)31/h3-4,7-15,22-23,26H,2,5-6,16-21H2,1H3/i1D3,26D
InChIKeyQWQJSJORJBODAP-FFXBUATQSA-N
MW513.72 g/mol
LogP10.87
Rot. Bonds3

About 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

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 (PubChem CID 176846616) 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-(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.

Molecular Properties

Compound Name4-(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
PubChem CID176846616
Molecular FormulaC37H35NO
Molecular Weight513.72 g/mol
Exact Mass513.30
IUPAC Name4-(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
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC2(CCCCC2)CC1
InChIInChI=1S/C37H35NO/c1-24-23-38-33(22-32(24)26-16-20-37(21-17-26)18-5-2-6-19-37)31-11-7-10-29-30-15-14-27-13-12-25-8-3-4-9-28(25)34(27)36(30)39-35(29)31/h3-4,7-15,22-23,26H,2,5-6,16-21H2,1H3/i1D3,26D
InChIKeyQWQJSJORJBODAP-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'}

Analyze 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 with MolForge

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Related Compounds

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
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-(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
trimethyl-[4-[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)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane
CID 157408157
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine
CID 172534744
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661
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
CID 176846644
CID 176846644
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157360237
2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole
CID 176802747
CID 169301419
CID 169301419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC2(CCCCC2)CC1.
What is the InChIKey of 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?
The InChIKey is QWQJSJORJBODAP-FFXBUATQSA-N. The full InChI is InChI=1S/C37H35NO/c1-24-23-38-33(22-32(24)26-16-20-37(21-17-26)18-5-2-6-19-37)31-11-7-10-29-30-15-14-27-13-12-25-8-3-4-9-28(25)34(27)36(30)39-35(29)31/h3-4,7-15,22-23,26H,2,5-6,16-21H2,1H3/i1D3,26D.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 176846616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).