methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate

C29H41NO3S — CID 70351860

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1C1=C(C2CCC(C)CC2)CCN(CC2CCOC2)C1
InChIInChI=1S/C29H41NO3S/c1-20-6-8-22(9-7-20)24-11-14-30(17-21-12-15-33-19-21)18-26(24)25-16-23(10-13-29(2,3)4)34-27(25)28(31)32-5/h16,20-22H,6-9,11-12,14-15,17-19H2,1-5H3
InChIKeyXQCNZKCXUXYZCF-UHFFFAOYSA-N
MW483.72 g/mol
LogP6.25
Rot. Bonds5

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate (PubChem CID 70351860) has the molecular formula C29H41NO3S and a molecular weight of 483.72 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
PubChem CID70351860
Molecular FormulaC29H41NO3S
Molecular Weight483.72 g/mol
Exact Mass483.28
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1C1=C(C2CCC(C)CC2)CCN(CC2CCOC2)C1
InChIInChI=1S/C29H41NO3S/c1-20-6-8-22(9-7-20)24-11-14-30(17-21-12-15-33-19-21)18-26(24)25-16-23(10-13-29(2,3)4)34-27(25)28(31)32-5/h16,20-22H,6-9,11-12,14-15,17-19H2,1-5H3
InChIKeyXQCNZKCXUXYZCF-UHFFFAOYSA-N
XLogP6.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate (CID 70351860) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1C1=C(C2CCC(C)CC2)CCN(CC2CCOC2)C1.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The InChIKey is XQCNZKCXUXYZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3S/c1-20-6-8-22(9-7-20)24-11-14-30(17-21-12-15-33-19-21)18-26(24)25-16-23(10-13-29(2,3)4)34-27(25)28(31)32-5/h16,20-22H,6-9,11-12,14-15,17-19H2,1-5H3.
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate has a molecular weight of 483.72 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70351860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).