dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C33H46N2O5 — CID 70247679

IUPACdicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(C)C1(C)NC(C)=C(C(=O)OC2CCCCCC2)C(c2cccc(C#N)c2)C1C(=O)OC1CCCCCC1
InChIInChI=1S/C33H46N2O5/c1-22-28(31(36)39-26-16-9-5-6-10-17-26)29(25-15-13-14-24(20-25)21-34)30(33(3,35-22)23(2)38-4)32(37)40-27-18-11-7-8-12-19-27/h13-15,20,23,26-27,29-30,35H,5-12,16-19H2,1-4H3
InChIKeyOEQLYLVDVJABIS-UHFFFAOYSA-N
MW550.74 g/mol
LogP6.46
Rot. Bonds7

About dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 70247679) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID70247679
Molecular FormulaC33H46N2O5
Molecular Weight550.74 g/mol
Exact Mass550.34
IUPAC Namedicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(C)C1(C)NC(C)=C(C(=O)OC2CCCCCC2)C(c2cccc(C#N)c2)C1C(=O)OC1CCCCCC1
InChIInChI=1S/C33H46N2O5/c1-22-28(31(36)39-26-16-9-5-6-10-17-26)29(25-15-13-14-24(20-25)21-34)30(33(3,35-22)23(2)38-4)32(37)40-27-18-11-7-8-12-19-27/h13-15,20,23,26-27,29-30,35H,5-12,16-19H2,1-4H3
InChIKeyOEQLYLVDVJABIS-UHFFFAOYSA-N
XLogP6.46
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 70247679) is dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(C)C1(C)NC(C)=C(C(=O)OC2CCCCCC2)C(c2cccc(C#N)c2)C1C(=O)OC1CCCCCC1.
What is the InChIKey of dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is OEQLYLVDVJABIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O5/c1-22-28(31(36)39-26-16-9-5-6-10-17-26)29(25-15-13-14-24(20-25)21-34)30(33(3,35-22)23(2)38-4)32(37)40-27-18-11-7-8-12-19-27/h13-15,20,23,26-27,29-30,35H,5-12,16-19H2,1-4H3.
What are the key properties of dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 550.74 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70247679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).