1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol

C112H149N5O11 — CID 157456705

About 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol

1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol (PubChem CID 157456705) has the molecular formula C112H149N5O11 and a molecular weight of 1741.45 g/mol. Its IUPAC name is 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol.

Molecular Properties

• Compound Name: 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol
• PubChem CID: 157456705
• Molecular Formula: C112H149N5O11
• Molecular Weight: 1741.45 g/mol
• Exact Mass: 1740.13
• IUPAC Name: 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol
• SMILES: CC(C)c1ccc2c(c1)CN(C(=O)CO)CC2(C)C.CC(C)c1ccc2c(c1)CN(CCO)CC2.CC(C)c1ccc2c(c1)CNC(=O)C2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2c(c1)OCCC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc(N(C)C)ccc2c1
• InChI: InChI=1S/C16H23NO2.C15H19N.C14H21NO.C12H15NO.C12H16O.C11H15NO.C11H14O2.C11H14O.C10H12O2/c1-11(2)12-5-6-14-13(7-12)8-17(15(19)9-18)10-16(14,3)4;1-11(2)12-5-6-14-10-15(16(3)4)8-7-13(14)9-12;1-11(2)13-4-3-12-5-6-15(7-8-16)10-14(12)9-13;1-8(2)9-3-4-10-6-12(14)13-7-11(10)5-9;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h5-7,11,18H,8-10H2,1-4H3;5-11H,1-4H3;3-4,9,11,16H,5-8,10H2,1-2H3;3-5,8H,6-7H2,1-2H3,(H,13,14);5-6,8-9H,3-4,7H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3
• InChIKey: BTLDGVJDMWNYKD-UHFFFAOYSA-N
• XLogP: 24.21
• TPSA: 172.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.45
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol?

The IUPAC name of 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol (CID 157456705) is 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol.

What is the SMILES notation for 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol?

The canonical SMILES for 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol is CC(C)c1ccc2c(c1)CN(C(=O)CO)CC2(C)C.CC(C)c1ccc2c(c1)CN(CCO)CC2.CC(C)c1ccc2c(c1)CNC(=O)C2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2c(c1)OCCC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc(N(C)C)ccc2c1.

What is the InChIKey of 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol?

The InChIKey is BTLDGVJDMWNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C15H19N.C14H21NO.C12H15NO.C12H16O.C11H15NO.C11H14O2.C11H14O.C10H12O2/c1-11(2)12-5-6-14-13(7-12)8-17(15(19)9-18)10-16(14,3)4;1-11(2)12-5-6-14-10-15(16(3)4)8-7-13(14)9-12;1-11(2)13-4-3-12-5-6-15(7-8-16)10-14(12)9-13;1-8(2)9-3-4-10-6-12(14)13-7-11(10)5-9;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h5-7,11,18H,8-10H2,1-4H3;5-11H,1-4H3;3-4,9,11,16H,5-8,10H2,1-2H3;3-5,8H,6-7H2,1-2H3,(H,13,14);5-6,8-9H,3-4,7H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3.

What are the key properties of 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol?

1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol has a molecular weight of 1741.45 g/mol, XLogP of 24.21, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-dimethyl-7-propan-2-yl-1,3-dihydroisoquinolin-2-yl)-2-hydroxyethanone;N,N-dimethyl-6-propan-2-ylnaphthalen-2-amine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-chromene;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol is sourced from PubChem (CID 157456705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).