4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid

C39H43Cl2N7O6 — CID 70204976

IUPAC4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid
SMILESCOc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCOCC3C(=O)O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C39H43Cl2N7O6/c1-53-34-10-7-26(32-23-42-45-44-32)21-29(34)35(49)47-18-12-38(25-47,28-8-9-30(40)31(41)22-28)11-15-46-16-13-39(14-17-46,27-5-3-2-4-6-27)43-37(52)48-19-20-54-24-33(48)36(50)51/h2-10,21-23,32-33H,11-20,24-25H2,1H3,(H,43,52)(H,50,51)
InChIKeyBMIOAPGKLUGDBC-UHFFFAOYSA-N
MW776.72 g/mol
LogP6.16
Rot. Bonds10

About 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid

4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid (PubChem CID 70204976) has the molecular formula C39H43Cl2N7O6 and a molecular weight of 776.72 g/mol. Its IUPAC name is 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid
PubChem CID70204976
Molecular FormulaC39H43Cl2N7O6
Molecular Weight776.72 g/mol
Exact Mass775.27
IUPAC Name4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid
SMILESCOc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCOCC3C(=O)O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C39H43Cl2N7O6/c1-53-34-10-7-26(32-23-42-45-44-32)21-29(34)35(49)47-18-12-38(25-47,28-8-9-30(40)31(41)22-28)11-15-46-16-13-39(14-17-46,27-5-3-2-4-6-27)43-37(52)48-19-20-54-24-33(48)36(50)51/h2-10,21-23,32-33H,11-20,24-25H2,1H3,(H,43,52)(H,50,51)
InChIKeyBMIOAPGKLUGDBC-UHFFFAOYSA-N
XLogP6.16
TPSA148.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.72
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid (CID 70204976) is 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid is COc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCOCC3C(=O)O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid?
The InChIKey is BMIOAPGKLUGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43Cl2N7O6/c1-53-34-10-7-26(32-23-42-45-44-32)21-29(34)35(49)47-18-12-38(25-47,28-8-9-30(40)31(41)22-28)11-15-46-16-13-39(14-17-46,27-5-3-2-4-6-27)43-37(52)48-19-20-54-24-33(48)36(50)51/h2-10,21-23,32-33H,11-20,24-25H2,1H3,(H,43,52)(H,50,51).
What are the key properties of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid?
4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid has a molecular weight of 776.72 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 70204976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).