3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate

C34H33ClN2O4 — CID 58981789

IUPAC3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate
SMILESCc1nc(C)c(C(=O)N2CCOCC2)c(-c2cccc(Cl)c2)c1C(=O)OCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33ClN2O4/c1-23-30(33(38)37-17-20-40-21-18-37)32(27-14-9-15-28(35)22-27)31(24(2)36-23)34(39)41-19-16-29(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-15,22,29H,16-21H2,1-2H3
InChIKeyCXSSXDPFJXOPAO-UHFFFAOYSA-N
MW569.10 g/mol
LogP6.87
Rot. Bonds8

About 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate

3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate (PubChem CID 58981789) has the molecular formula C34H33ClN2O4 and a molecular weight of 569.10 g/mol. Its IUPAC name is 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate
PubChem CID58981789
Molecular FormulaC34H33ClN2O4
Molecular Weight569.10 g/mol
Exact Mass568.21
IUPAC Name3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate
SMILESCc1nc(C)c(C(=O)N2CCOCC2)c(-c2cccc(Cl)c2)c1C(=O)OCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33ClN2O4/c1-23-30(33(38)37-17-20-40-21-18-37)32(27-14-9-15-28(35)22-27)31(24(2)36-23)34(39)41-19-16-29(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-15,22,29H,16-21H2,1-2H3
InChIKeyCXSSXDPFJXOPAO-UHFFFAOYSA-N
XLogP6.87
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate?
The IUPAC name of 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate (CID 58981789) is 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate.
What is the SMILES notation for 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate?
The canonical SMILES for 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate is Cc1nc(C)c(C(=O)N2CCOCC2)c(-c2cccc(Cl)c2)c1C(=O)OCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate?
The InChIKey is CXSSXDPFJXOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O4/c1-23-30(33(38)37-17-20-40-21-18-37)32(27-14-9-15-28(35)22-27)31(24(2)36-23)34(39)41-19-16-29(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-15,22,29H,16-21H2,1-2H3.
What are the key properties of 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate?
3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate has a molecular weight of 569.10 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate is sourced from PubChem (CID 58981789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).