N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide

C32H34FN3O3 — CID 167179834

IUPACN-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCOc1cc2cc(NC(=O)CC[C@@H]3CN(CCF)C[C@H]3c3ccccc3)c(-c3ccccc3)nc2cc1OC
InChIInChI=1S/C32H34FN3O3/c1-38-29-18-25-17-28(32(23-11-7-4-8-12-23)35-27(25)19-30(29)39-2)34-31(37)14-13-24-20-36(16-15-33)21-26(24)22-9-5-3-6-10-22/h3-12,17-19,24,26H,13-16,20-21H2,1-2H3,(H,34,37)/t24-,26+/m1/s1
InChIKeyQWLMQRNGRZLZLJ-RSXGOPAZSA-N
MW527.64 g/mol
LogP6.32
Rot. Bonds10

About N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide

N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide (PubChem CID 167179834) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 g/mol. Its IUPAC name is N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide
PubChem CID167179834
Molecular FormulaC32H34FN3O3
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC NameN-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCOc1cc2cc(NC(=O)CC[C@@H]3CN(CCF)C[C@H]3c3ccccc3)c(-c3ccccc3)nc2cc1OC
InChIInChI=1S/C32H34FN3O3/c1-38-29-18-25-17-28(32(23-11-7-4-8-12-23)35-27(25)19-30(29)39-2)34-31(37)14-13-24-20-36(16-15-33)21-26(24)22-9-5-3-6-10-22/h3-12,17-19,24,26H,13-16,20-21H2,1-2H3,(H,34,37)/t24-,26+/m1/s1
InChIKeyQWLMQRNGRZLZLJ-RSXGOPAZSA-N
XLogP6.32
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide?
The IUPAC name of N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide (CID 167179834) is N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide?
The canonical SMILES for N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide is COc1cc2cc(NC(=O)CC[C@@H]3CN(CCF)C[C@H]3c3ccccc3)c(-c3ccccc3)nc2cc1OC.
What is the InChIKey of N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is QWLMQRNGRZLZLJ-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H34FN3O3/c1-38-29-18-25-17-28(32(23-11-7-4-8-12-23)35-27(25)19-30(29)39-2)34-31(37)14-13-24-20-36(16-15-33)21-26(24)22-9-5-3-6-10-22/h3-12,17-19,24,26H,13-16,20-21H2,1-2H3,(H,34,37)/t24-,26+/m1/s1.
What are the key properties of N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide?
N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 527.64 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 167179834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).