[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C29H28Cl2N2O4 — CID 42681573

IUPAC[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C29H28Cl2N2O4/c1-36-21-8-10-27(37-2)23(14-21)24-16-33(28(34)22-9-7-20(30)13-26(22)31)17-25(24)29(35)32-12-11-18-5-3-4-6-19(18)15-32/h3-10,13-14,24-25H,11-12,15-17H2,1-2H3
InChIKeyMCDDGMGCIWREMA-UHFFFAOYSA-N
MW539.46 g/mol
LogP5.45
Rot. Bonds5

About [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 42681573) has the molecular formula C29H28Cl2N2O4 and a molecular weight of 539.46 g/mol. Its IUPAC name is [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID42681573
Molecular FormulaC29H28Cl2N2O4
Molecular Weight539.46 g/mol
Exact Mass538.14
IUPAC Name[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C29H28Cl2N2O4/c1-36-21-8-10-27(37-2)23(14-21)24-16-33(28(34)22-9-7-20(30)13-26(22)31)17-25(24)29(35)32-12-11-18-5-3-4-6-19(18)15-32/h3-10,13-14,24-25H,11-12,15-17H2,1-2H3
InChIKeyMCDDGMGCIWREMA-UHFFFAOYSA-N
XLogP5.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42681566
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 42681828
[(3S,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154894
1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42826667
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42829669
(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150761
[1-(2-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42681993
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559
1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 42826663
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42829668
[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93150211

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 42681573) is [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MCDDGMGCIWREMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N2O4/c1-36-21-8-10-27(37-2)23(14-21)24-16-33(28(34)22-9-7-20(30)13-26(22)31)17-25(24)29(35)32-12-11-18-5-3-4-6-19(18)15-32/h3-10,13-14,24-25H,11-12,15-17H2,1-2H3.
What are the key properties of [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 539.46 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 42681573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).