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]acetic acid

C32H38FN3O5 — CID 118622787

IUPACacetonitrile;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]acetic acid
SMILESCC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5.C2H3N/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/t18?,21?,27-;/m1./s1
InChIKeyPEYQKFJKNALBKM-QCAKXTQVSA-N
MW563.67 g/mol
LogP5.29
Rot. Bonds7

About 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]acetic acid

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]acetic acid (PubChem CID 118622787) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Nameacetonitrile;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]acetic acid
PubChem CID118622787
Molecular FormulaC32H38FN3O5
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC Nameacetonitrile;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]acetic acid
SMILESCC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5.C2H3N/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/t18?,21?,27-;/m1./s1
InChIKeyPEYQKFJKNALBKM-QCAKXTQVSA-N
XLogP5.29
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 118622787) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is CC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.
What is the InChIKey of 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]acetic acid?
The InChIKey is PEYQKFJKNALBKM-QCAKXTQVSA-N. The full InChI is InChI=1S/C30H35FN2O5.C2H3N/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/t18?,21?,27-;/m1./s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 563.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 118622787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).