1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
C148H205N15O5S — CID 159427377
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
SMILESCC(=O)N1CCc2c(cccc2C(C)(C)C)C1.CC(C)(C)c1c(CN2CCOCC2)ccc2cccnc12.CC(C)(C)c1ccc2cnn(C3CCNC3)c2c1.CC(C)(C)c1cccc2c1CCCC2.CC(C)(C)c1cccc2c1CCN(S(C)(=O)=O)C2.CN(C)c1ccc2cccc(C(C)(C)C)c2n1.CN1CCC(n2ncc3ccc(C(C)(C)C)cc32)C1.CN1CCc2c(cccc2C(C)(C)C)C1.COc1ccc2cccc(C(C)(C)C)c2n1.Cn1cc2cccc(C(C)(C)C)c2c1
InChIInChI=1S/C18H24N2O.C16H23N3.C15H21N3.C15H20N2.C15H21NO.C14H21NO2S.C14H17NO.C14H21N.C14H20.C13H17N/c1-18(2,3)16-15(13-20-9-11-21-12-10-20)7-6-14-5-4-8-19-17(14)16;1-16(2,3)13-6-5-12-10-17-19(15(12)9-13)14-7-8-18(4)11-14;1-15(2,3)12-5-4-11-9-17-18(14(11)8-12)13-6-7-16-10-13;1-15(2,3)12-8-6-7-11-9-10-13(17(4)5)16-14(11)12;1-11(17)16-9-8-13-12(10-16)6-5-7-14(13)15(2,3)4;1-14(2,3)13-7-5-6-11-10-15(18(4,16)17)9-8-12(11)13;1-14(2,3)11-7-5-6-10-8-9-12(16-4)15-13(10)11;1-14(2,3)13-7-5-6-11-10-15(4)9-8-12(11)13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)12-7-5-6-10-8-14(4)9-11(10)12/h4-8H,9-13H2,1-3H3;5-6,9-10,14H,7-8,11H2,1-4H3;4-5,8-9,13,16H,6-7,10H2,1-3H3;6-10H,1-5H3;5-7H,8-10H2,1-4H3;5-7H,8-10H2,1-4H3;5-9H,1-4H3;5-7H,8-10H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3;5-9H,1-4H3
InChIKeyLQNPOEDQECHGBM-UHFFFAOYSA-N
MW2306.43 g/mol
LogP32.08
Rot. Bonds7
About 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 159427377) has the molecular formula C148H205N15O5S and a molecular weight of 2306.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene.
Molecular Properties
| Compound Name | 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene |
|---|---|
| PubChem CID | 159427377 |
| Molecular Formula | C148H205N15O5S |
| Molecular Weight | 2306.43 g/mol |
| Exact Mass | 2304.60 |
| IUPAC Name | 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene |
| SMILES | CC(=O)N1CCc2c(cccc2C(C)(C)C)C1.CC(C)(C)c1c(CN2CCOCC2)ccc2cccnc12.CC(C)(C)c1ccc2cnn(C3CCNC3)c2c1.CC(C)(C)c1cccc2c1CCCC2.CC(C)(C)c1cccc2c1CCN(S(C)(=O)=O)C2.CN(C)c1ccc2cccc(C(C)(C)C)c2n1.CN1CCC(n2ncc3ccc(C(C)(C)C)cc32)C1.CN1CCc2c(cccc2C(C)(C)C)C1.COc1ccc2cccc(C(C)(C)C)c2n1.Cn1cc2cccc(C(C)(C)C)c2c1 |
| InChI | InChI=1S/C18H24N2O.C16H23N3.C15H21N3.C15H20N2.C15H21NO.C14H21NO2S.C14H17NO.C14H21N.C14H20.C13H17N/c1-18(2,3)16-15(13-20-9-11-21-12-10-20)7-6-14-5-4-8-19-17(14)16;1-16(2,3)13-6-5-12-10-17-19(15(12)9-13)14-7-8-18(4)11-14;1-15(2,3)12-5-4-11-9-17-18(14(11)8-12)13-6-7-16-10-13;1-15(2,3)12-8-6-7-11-9-10-13(17(4)5)16-14(11)12;1-11(17)16-9-8-13-12(10-16)6-5-7-14(13)15(2,3)4;1-14(2,3)13-7-5-6-11-10-15(18(4,16)17)9-8-12(11)13;1-14(2,3)11-7-5-6-10-8-9-12(16-4)15-13(10)11;1-14(2,3)13-7-5-6-11-10-15(4)9-8-12(11)13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)12-7-5-6-10-8-14(4)9-11(10)12/h4-8H,9-13H2,1-3H3;5-6,9-10,14H,7-8,11H2,1-4H3;4-5,8-9,13,16H,6-7,10H2,1-3H3;6-10H,1-5H3;5-7H,8-10H2,1-4H3;5-7H,8-10H2,1-4H3;5-9H,1-4H3;5-7H,8-10H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3;5-9H,1-4H3 |
| InChIKey | LQNPOEDQECHGBM-UHFFFAOYSA-N |
| XLogP | 32.08 |
| TPSA | 180.38 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 169 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2306.43 |
| LogP ≤ 5 | 32.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene (CID 159427377) is 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene is CC(=O)N1CCc2c(cccc2C(C)(C)C)C1.CC(C)(C)c1c(CN2CCOCC2)ccc2cccnc12.CC(C)(C)c1ccc2cnn(C3CCNC3)c2c1.CC(C)(C)c1cccc2c1CCCC2.CC(C)(C)c1cccc2c1CCN(S(C)(=O)=O)C2.CN(C)c1ccc2cccc(C(C)(C)C)c2n1.CN1CCC(n2ncc3ccc(C(C)(C)C)cc32)C1.CN1CCc2c(cccc2C(C)(C)C)C1.COc1ccc2cccc(C(C)(C)C)c2n1.Cn1cc2cccc(C(C)(C)C)c2c1.
What is the InChIKey of 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is LQNPOEDQECHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.C16H23N3.C15H21N3.C15H20N2.C15H21NO.C14H21NO2S.C14H17NO.C14H21N.C14H20.C13H17N/c1-18(2,3)16-15(13-20-9-11-21-12-10-20)7-6-14-5-4-8-19-17(14)16;1-16(2,3)13-6-5-12-10-17-19(15(12)9-13)14-7-8-18(4)11-14;1-15(2,3)12-5-4-11-9-17-18(14(11)8-12)13-6-7-16-10-13;1-15(2,3)12-8-6-7-11-9-10-13(17(4)5)16-14(11)12;1-11(17)16-9-8-13-12(10-16)6-5-7-14(13)15(2,3)4;1-14(2,3)13-7-5-6-11-10-15(18(4,16)17)9-8-12(11)13;1-14(2,3)11-7-5-6-10-8-9-12(16-4)15-13(10)11;1-14(2,3)13-7-5-6-11-10-15(4)9-8-12(11)13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)12-7-5-6-10-8-14(4)9-11(10)12/h4-8H,9-13H2,1-3H3;5-6,9-10,14H,7-8,11H2,1-4H3;4-5,8-9,13,16H,6-7,10H2,1-3H3;6-10H,1-5H3;5-7H,8-10H2,1-4H3;5-7H,8-10H2,1-4H3;5-9H,1-4H3;5-7H,8-10H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3;5-9H,1-4H3.
What are the key properties of 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene?
1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 2306.43 g/mol, XLogP of 32.08, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;8-tert-butyl-N,N-dimethylquinolin-2-amine;8-tert-butyl-2-methoxyquinoline;5-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-2-methylisoindole;6-tert-butyl-1-(1-methylpyrrolidin-3-yl)indazole;5-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;6-tert-butyl-1-pyrrolidin-3-ylindazole;4-[(8-tert-butylquinolin-7-yl)methyl]morpholine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 159427377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159427377 — identifiers, structure, computed properties (public domain)
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