(1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C32H34F2N4O4 — CID 121316282

IUPAC(1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)Cc1cccnc1)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C32H34F2N4O4/c1-32(2,31(41)37-12-4-5-13-37)28-25(33)17-22(18-26(28)34)36-30(40)29-24-9-8-23(42-3)16-21(24)10-14-38(29)27(39)15-20-7-6-11-35-19-20/h6-9,11,16-19,29H,4-5,10,12-15H2,1-3H3,(H,36,40)/t29-/m1/s1
InChIKeyTYGQLDWKGYXOJI-GDLZYMKVSA-N
MW576.64 g/mol
LogP4.58
Rot. Bonds7

About (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121316282) has the molecular formula C32H34F2N4O4 and a molecular weight of 576.64 g/mol. Its IUPAC name is (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID121316282
Molecular FormulaC32H34F2N4O4
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC Name(1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)Cc1cccnc1)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C32H34F2N4O4/c1-32(2,31(41)37-12-4-5-13-37)28-25(33)17-22(18-26(28)34)36-30(40)29-24-9-8-23(42-3)16-21(24)10-14-38(29)27(39)15-20-7-6-11-35-19-20/h6-9,11,16-19,29H,4-5,10,12-15H2,1-3H3,(H,36,40)/t29-/m1/s1
InChIKeyTYGQLDWKGYXOJI-GDLZYMKVSA-N
XLogP4.58
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121316282) is (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)Cc1cccnc1)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C(=O)N2CCCC2)c(F)c1.
What is the InChIKey of (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is TYGQLDWKGYXOJI-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H34F2N4O4/c1-32(2,31(41)37-12-4-5-13-37)28-25(33)17-22(18-26(28)34)36-30(40)29-24-9-8-23(42-3)16-21(24)10-14-38(29)27(39)15-20-7-6-11-35-19-20/h6-9,11,16-19,29H,4-5,10,12-15H2,1-3H3,(H,36,40)/t29-/m1/s1.
What are the key properties of (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121316282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).