4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one

C28H30N2O4S — CID 43007277

IUPAC4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C1CC(=O)N(CCc3ccccc3)C1)CC2
InChIInChI=1S/C28H30N2O4S/c1-33-23-15-20-11-13-30(27(25-9-6-14-35-25)22(20)17-24(23)34-2)28(32)21-16-26(31)29(18-21)12-10-19-7-4-3-5-8-19/h3-9,14-15,17,21,27H,10-13,16,18H2,1-2H3
InChIKeySVCYPNTYINKSOL-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.33
Rot. Bonds7

About 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one

4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 43007277) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID43007277
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C1CC(=O)N(CCc3ccccc3)C1)CC2
InChIInChI=1S/C28H30N2O4S/c1-33-23-15-20-11-13-30(27(25-9-6-14-35-25)22(20)17-24(23)34-2)28(32)21-16-26(31)29(18-21)12-10-19-7-4-3-5-8-19/h3-9,14-15,17,21,27H,10-13,16,18H2,1-2H3
InChIKeySVCYPNTYINKSOL-UHFFFAOYSA-N
XLogP4.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one
CID 55875589
(3S)-N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 125432176
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
CID 78863058
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone
CID 42905440
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 41080918
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 95737531
6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42999561

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one (CID 43007277) is 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C1CC(=O)N(CCc3ccccc3)C1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is SVCYPNTYINKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-33-23-15-20-11-13-30(27(25-9-6-14-35-25)22(20)17-24(23)34-2)28(32)21-16-26(31)29(18-21)12-10-19-7-4-3-5-8-19/h3-9,14-15,17,21,27H,10-13,16,18H2,1-2H3.
What are the key properties of 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 490.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 43007277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).