potassium;acetonitrile;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

C32H37FKN3O5 — CID 131735760

IUPACpotassium;acetonitrile;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
SMILESCC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)[O-])C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.[K+]
InChIInChI=1S/C30H35FN2O5.C2H3N.K/c1-30(2)8-6-20-14-22(15-24(31)26(20)30)32-28(36)27-23-5-4-17(16-38-3)10-19(23)7-9-33(27)29(37)21-11-18(12-21)13-25(34)35;1-2-3;/h4-5,10,14-15,18,21,27H,6-9,11-13,16H2,1-3H3,(H,32,36)(H,34,35);1H3;/q;;+1/p-1/t18?,21?,27-;;/m1../s1
InChIKeyFCESBCGZMDZQFC-BATDNJMMSA-M
MW601.76 g/mol
LogP0.96
Rot. Bonds7

About potassium;acetonitrile;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

potassium;acetonitrile;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 131735760) has the molecular formula C32H37FKN3O5 and a molecular weight of 601.76 g/mol. Its IUPAC name is potassium;acetonitrile;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 Namepotassium;acetonitrile;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 CID131735760
Molecular FormulaC32H37FKN3O5
Molecular Weight601.76 g/mol
Exact Mass601.24
IUPAC Namepotassium;acetonitrile;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
SMILESCC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)[O-])C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.[K+]
InChIInChI=1S/C30H35FN2O5.C2H3N.K/c1-30(2)8-6-20-14-22(15-24(31)26(20)30)32-28(36)27-23-5-4-17(16-38-3)10-19(23)7-9-33(27)29(37)21-11-18(12-21)13-25(34)35;1-2-3;/h4-5,10,14-15,18,21,27H,6-9,11-13,16H2,1-3H3,(H,32,36)(H,34,35);1H3;/q;;+1/p-1/t18?,21?,27-;;/m1../s1
InChIKeyFCESBCGZMDZQFC-BATDNJMMSA-M
XLogP0.96
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.76
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze potassium;acetonitrile;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 potassium;acetonitrile;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 potassium;acetonitrile;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 131735760) is potassium;acetonitrile;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 potassium;acetonitrile;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 potassium;acetonitrile;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 CC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)[O-])C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.[K+].
What is the InChIKey of potassium;acetonitrile;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 FCESBCGZMDZQFC-BATDNJMMSA-M. The full InChI is InChI=1S/C30H35FN2O5.C2H3N.K/c1-30(2)8-6-20-14-22(15-24(31)26(20)30)32-28(36)27-23-5-4-17(16-38-3)10-19(23)7-9-33(27)29(37)21-11-18(12-21)13-25(34)35;1-2-3;/h4-5,10,14-15,18,21,27H,6-9,11-13,16H2,1-3H3,(H,32,36)(H,34,35);1H3;/q;;+1/p-1/t18?,21?,27-;;/m1../s1.
What are the key properties of potassium;acetonitrile;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?
potassium;acetonitrile;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 601.76 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;acetonitrile;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 131735760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).