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

C35H33NO — CID 176846602

IUPAC4-(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
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC(C)(C)CC1
InChIInChI=1S/C35H33NO/c1-21-9-13-27(30-19-29(22(2)20-36-30)24-15-17-35(3,4)18-16-24)33-31(21)28-14-12-25-11-10-23-7-5-6-8-26(23)32(25)34(28)37-33/h5-14,19-20,24H,15-18H2,1-4H3/i1D3,2D3,24D
InChIKeyPVIGHQVYRXXFFU-WZSPZVGLSA-N
MW490.70 g/mol
LogP10.26
Rot. Bonds4

About 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

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 (PubChem CID 176846602) has the molecular formula C35H33NO and a molecular weight of 490.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176846602
Molecular FormulaC35H33NO
Molecular Weight490.70 g/mol
Exact Mass490.30
IUPAC Name4-(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
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC(C)(C)CC1
InChIInChI=1S/C35H33NO/c1-21-9-13-27(30-19-29(22(2)20-36-30)24-15-17-35(3,4)18-16-24)33-31(21)28-14-12-25-11-10-23-7-5-6-8-26(23)32(25)34(28)37-33/h5-14,19-20,24H,15-18H2,1-4H3/i1D3,2D3,24D
InChIKeyPVIGHQVYRXXFFU-WZSPZVGLSA-N
XLogP10.26
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-(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
CID 176846644
CID 176846644
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
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
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
CID 162771228
CID 162771228
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
CID 176590492
7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole
CID 158062517
CID 169301419
CID 169301419
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC(C)(C)CC1.
What is the InChIKey of 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?
The InChIKey is PVIGHQVYRXXFFU-WZSPZVGLSA-N. The full InChI is InChI=1S/C35H33NO/c1-21-9-13-27(30-19-29(22(2)20-36-30)24-15-17-35(3,4)18-16-24)33-31(21)28-14-12-25-11-10-23-7-5-6-8-26(23)32(25)34(28)37-33/h5-14,19-20,24H,15-18H2,1-4H3/i1D3,2D3,24D.
What are the key properties of 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?
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 has a molecular weight of 490.70 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176846602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).