2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C30H30N4O4 — CID 89498257

IUPAC2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)O)c3C2)ccc1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C30H30N4O4/c1-30(2,3)38-29(37)27-23(22-16-31-34(18-22)17-20-8-5-4-6-9-20)12-13-26(32-27)33-15-14-21-10-7-11-24(28(35)36)25(21)19-33/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,35,36)
InChIKeyVSFGEIVPENPDRL-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.21
Rot. Bonds6

About 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 89498257) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID89498257
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)O)c3C2)ccc1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C30H30N4O4/c1-30(2,3)38-29(37)27-23(22-16-31-34(18-22)17-20-8-5-4-6-9-20)12-13-26(32-27)33-15-14-21-10-7-11-24(28(35)36)25(21)19-33/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,35,36)
InChIKeyVSFGEIVPENPDRL-UHFFFAOYSA-N
XLogP5.21
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 89498257) is 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)O)c3C2)ccc1-c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is VSFGEIVPENPDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-30(2,3)38-29(37)27-23(22-16-31-34(18-22)17-20-8-5-4-6-9-20)12-13-26(32-27)33-15-14-21-10-7-11-24(28(35)36)25(21)19-33/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,35,36).
What are the key properties of 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 89498257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).