1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one

C29H32N2O2 — CID 100722205

IUPAC1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
SMILESO=C(CCc1cccc(OCc2ccccc2)c1)N1CC[C@@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C29H32N2O2/c32-29(14-13-23-9-6-12-28(19-23)33-22-24-7-2-1-3-8-24)31-18-16-27(21-31)30-17-15-25-10-4-5-11-26(25)20-30/h1-12,19,27H,13-18,20-22H2/t27-/m1/s1
InChIKeySUUVJPBPZBWUCW-HHHXNRCGSA-N
MW440.59 g/mol
LogP4.86
Rot. Bonds7

About 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one

1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one (PubChem CID 100722205) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
PubChem CID100722205
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
SMILESO=C(CCc1cccc(OCc2ccccc2)c1)N1CC[C@@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C29H32N2O2/c32-29(14-13-23-9-6-12-28(19-23)33-22-24-7-2-1-3-8-24)31-18-16-27(21-31)30-17-15-25-10-4-5-11-26(25)20-30/h1-12,19,27H,13-18,20-22H2/t27-/m1/s1
InChIKeySUUVJPBPZBWUCW-HHHXNRCGSA-N
XLogP4.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 121153426
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
CID 121153569
3-[1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159818
[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 124711878
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 90594935
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
CID 121153383

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one (CID 100722205) is 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one is O=C(CCc1cccc(OCc2ccccc2)c1)N1CC[C@@H](N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The InChIKey is SUUVJPBPZBWUCW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32N2O2/c32-29(14-13-23-9-6-12-28(19-23)33-22-24-7-2-1-3-8-24)31-18-16-27(21-31)30-17-15-25-10-4-5-11-26(25)20-30/h1-12,19,27H,13-18,20-22H2/t27-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one has a molecular weight of 440.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 100722205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).