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

C33H29NO — CID 157396309

IUPAC4-(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
SMILES[2H]C1(c2ccnc(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)CCC(C)(C)CC1
InChIInChI=1S/C33H29NO/c1-33(2)15-12-21(13-16-33)23-14-17-34-30(19-23)27-9-5-8-26-29-18-24-11-10-22-6-3-4-7-25(22)28(24)20-31(29)35-32(26)27/h3-11,14,17-21H,12-13,15-16H2,1-2H3/i21D
InChIKeyGBKZMJRSRROYTK-KRLANHAZSA-N
MW456.61 g/mol
LogP9.64
Rot. Bonds2

About 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

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 (PubChem CID 157396309) has the molecular formula C33H29NO and a molecular weight of 456.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID157396309
Molecular FormulaC33H29NO
Molecular Weight456.61 g/mol
Exact Mass456.23
IUPAC Name4-(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
SMILES[2H]C1(c2ccnc(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)CCC(C)(C)CC1
InChIInChI=1S/C33H29NO/c1-33(2)15-12-21(13-16-33)23-14-17-34-30(19-23)27-9-5-8-26-29-18-24-11-10-22-6-3-4-7-25(22)28(24)20-31(29)35-32(26)27/h3-11,14,17-21H,12-13,15-16H2,1-2H3/i21D
InChIKeyGBKZMJRSRROYTK-KRLANHAZSA-N
XLogP9.64
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 59.64
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)-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 with MolForge

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Related Compounds

CID 169040326
CID 169040326
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
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-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine
CID 166043947
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)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162454509
CID 176756670
CID 176756670
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454597
7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole
CID 158062517
4-(2-adamantyl)-2-dibenzofuran-4-ylpyridine
CID 156655181
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1(c2ccnc(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)CCC(C)(C)CC1.
What is the InChIKey of 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?
The InChIKey is GBKZMJRSRROYTK-KRLANHAZSA-N. The full InChI is InChI=1S/C33H29NO/c1-33(2)15-12-21(13-16-33)23-14-17-34-30(19-23)27-9-5-8-26-29-18-24-11-10-22-6-3-4-7-25(22)28(24)20-31(29)35-32(26)27/h3-11,14,17-21H,12-13,15-16H2,1-2H3/i21D.
What are the key properties of 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?
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 has a molecular weight of 456.61 g/mol, XLogP of 9.64, 2 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)-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 is sourced from PubChem (CID 157396309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).