[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C28H28N2O3 — CID 42829669

IUPAC[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccccc1C1CN(C(=O)c2ccccc2)CC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C28H28N2O3/c1-33-26-14-8-7-13-23(26)24-18-30(27(31)21-10-3-2-4-11-21)19-25(24)28(32)29-16-15-20-9-5-6-12-22(20)17-29/h2-14,24-25H,15-19H2,1H3
InChIKeySXLNAZHQPCWCCB-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.14
Rot. Bonds4

About [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 42829669) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID42829669
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccccc1C1CN(C(=O)c2ccccc2)CC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C28H28N2O3/c1-33-26-14-8-7-13-23(26)24-18-30(27(31)21-10-3-2-4-11-21)19-25(24)28(32)29-16-15-20-9-5-6-12-22(20)17-29/h2-14,24-25H,15-19H2,1H3
InChIKeySXLNAZHQPCWCCB-UHFFFAOYSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42829668
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42681054
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42681566
[(3R,4R)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 93151909
[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42681573
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 42681828
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-1-benzoyl-4-(2-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93152787
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374

Frequently Asked Questions

What is the IUPAC name of [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 42829669) is [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccccc1C1CN(C(=O)c2ccccc2)CC1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is SXLNAZHQPCWCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-33-26-14-8-7-13-23(26)24-18-30(27(31)21-10-3-2-4-11-21)19-25(24)28(32)29-16-15-20-9-5-6-12-22(20)17-29/h2-14,24-25H,15-19H2,1H3.
What are the key properties of [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 440.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 42829669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).