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

C31H32N4O4 — CID 89498164

IUPACmethyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4)c3)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(37)28-24(23-17-32-35(19-23)18-21-9-6-5-7-10-21)13-14-27(33-28)34-16-15-22-11-8-12-25(26(22)20-34)29(36)38-4/h5-14,17,19H,15-16,18,20H2,1-4H3
InChIKeyKQYBHXYWKYEMPB-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.30
Rot. Bonds6

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

methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 89498164) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID89498164
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Namemethyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4)c3)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(37)28-24(23-17-32-35(19-23)18-21-9-6-5-7-10-21)13-14-27(33-28)34-16-15-22-11-8-12-25(26(22)20-34)29(36)38-4/h5-14,17,19H,15-16,18,20H2,1-4H3
InChIKeyKQYBHXYWKYEMPB-UHFFFAOYSA-N
XLogP5.30
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 89498164) is methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4)c3)c(C(=O)OC(C)(C)C)n1)CC2.
What is the InChIKey of methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is KQYBHXYWKYEMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-31(2,3)39-30(37)28-24(23-17-32-35(19-23)18-21-9-6-5-7-10-21)13-14-27(33-28)34-16-15-22-11-8-12-25(26(22)20-34)29(36)38-4/h5-14,17,19H,15-16,18,20H2,1-4H3.
What are the key properties of methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 89498164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).