tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate

C34H43FN2O5 — CID 118622754

IUPACtert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
SMILESCOCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)OC(C)(C)C)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C34H43FN2O5/c1-33(2,3)42-28(38)16-21-14-24(15-21)32(40)37-12-10-22-13-20(19-41-6)7-8-26(22)30(37)31(39)36-25-17-23-9-11-34(4,5)29(23)27(35)18-25/h7-8,13,17-18,21,24,30H,9-12,14-16,19H2,1-6H3,(H,36,39)/t21?,24?,30-/m1/s1
InChIKeyGVQNNHPTZYNPIL-LVRWTHNMSA-N
MW578.73 g/mol
LogP6.02
Rot. Bonds7

About tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate

tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate (PubChem CID 118622754) has the molecular formula C34H43FN2O5 and a molecular weight of 578.73 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
PubChem CID118622754
Molecular FormulaC34H43FN2O5
Molecular Weight578.73 g/mol
Exact Mass578.32
IUPAC Nametert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
SMILESCOCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)OC(C)(C)C)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C34H43FN2O5/c1-33(2,3)42-28(38)16-21-14-24(15-21)32(40)37-12-10-22-13-20(19-41-6)7-8-26(22)30(37)31(39)36-25-17-23-9-11-34(4,5)29(23)27(35)18-25/h7-8,13,17-18,21,24,30H,9-12,14-16,19H2,1-6H3,(H,36,39)/t21?,24?,30-/m1/s1
InChIKeyGVQNNHPTZYNPIL-LVRWTHNMSA-N
XLogP6.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate (CID 118622754) is tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate is COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)OC(C)(C)C)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.
What is the InChIKey of tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?
The InChIKey is GVQNNHPTZYNPIL-LVRWTHNMSA-N. The full InChI is InChI=1S/C34H43FN2O5/c1-33(2,3)42-28(38)16-21-14-24(15-21)32(40)37-12-10-22-13-20(19-41-6)7-8-26(22)30(37)31(39)36-25-17-23-9-11-34(4,5)29(23)27(35)18-25/h7-8,13,17-18,21,24,30H,9-12,14-16,19H2,1-6H3,(H,36,39)/t21?,24?,30-/m1/s1.
What are the key properties of tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?
tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate has a molecular weight of 578.73 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate is sourced from PubChem (CID 118622754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).