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

C38H42Cl2N8O5 — CID 70204516

IUPAC1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCCC3C(=O)O)(c3cccnc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C38H42Cl2N8O5/c1-53-33-9-6-25(31-23-42-45-44-31)20-28(33)34(49)47-19-11-37(24-47,26-7-8-29(39)30(40)21-26)10-16-46-17-12-38(13-18-46,27-4-2-14-41-22-27)43-36(52)48-15-3-5-32(48)35(50)51/h2,4,6-9,14,20-23,31-32H,3,5,10-13,15-19,24H2,1H3,(H,43,52)(H,50,51)
InChIKeyBRRPXHYLGVREMX-UHFFFAOYSA-N
MW761.71 g/mol
LogP6.31
Rot. Bonds10

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

1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70204516) has the molecular formula C38H42Cl2N8O5 and a molecular weight of 761.71 g/mol. Its IUPAC name is 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID70204516
Molecular FormulaC38H42Cl2N8O5
Molecular Weight761.71 g/mol
Exact Mass760.27
IUPAC Name1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCCC3C(=O)O)(c3cccnc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C38H42Cl2N8O5/c1-53-33-9-6-25(31-23-42-45-44-31)20-28(33)34(49)47-19-11-37(24-47,26-7-8-29(39)30(40)21-26)10-16-46-17-12-38(13-18-46,27-4-2-14-41-22-27)43-36(52)48-15-3-5-32(48)35(50)51/h2,4,6-9,14,20-23,31-32H,3,5,10-13,15-19,24H2,1H3,(H,43,52)(H,50,51)
InChIKeyBRRPXHYLGVREMX-UHFFFAOYSA-N
XLogP6.31
TPSA152.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.71
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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CID 53678064
CID 53709896
CID 53709896
CID 53714543
CID 53714543
CID 53733136
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CID 53740352
CID 53740352
CID 53749727
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CID 53761612
CID 53761612
CID 53808659
CID 53808659

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 70204516) is 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid is COc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCCC3C(=O)O)(c3cccnc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BRRPXHYLGVREMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N8O5/c1-53-33-9-6-25(31-23-42-45-44-31)20-28(33)34(49)47-19-11-37(24-47,26-7-8-29(39)30(40)21-26)10-16-46-17-12-38(13-18-46,27-4-2-14-41-22-27)43-36(52)48-15-3-5-32(48)35(50)51/h2,4,6-9,14,20-23,31-32H,3,5,10-13,15-19,24H2,1H3,(H,43,52)(H,50,51).
What are the key properties of 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 761.71 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70204516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).