methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

C26H33N5O4S — CID 164806824

IUPACmethyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCN(S(N)(=O)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C26H33N5O4S/c1-18(16-19-6-4-3-5-7-19)31-23-9-8-20-10-13-29(26(32)35-2)17-22(20)24(23)28-25(31)21-11-14-30(15-12-21)36(27,33)34/h3-9,18,21H,10-17H2,1-2H3,(H2,27,33,34)/t18-/m1/s1
InChIKeyJNPSFXDLVGQVQB-GOSISDBHSA-N
MW511.65 g/mol
LogP3.35
Rot. Bonds5

About methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 164806824) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
PubChem CID164806824
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Namemethyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCN(S(N)(=O)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C26H33N5O4S/c1-18(16-19-6-4-3-5-7-19)31-23-9-8-20-10-13-29(26(32)35-2)17-22(20)24(23)28-25(31)21-11-14-30(15-12-21)36(27,33)34/h3-9,18,21H,10-17H2,1-2H3,(H2,27,33,34)/t18-/m1/s1
InChIKeyJNPSFXDLVGQVQB-GOSISDBHSA-N
XLogP3.35
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The IUPAC name of methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (CID 164806824) is methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The canonical SMILES for methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is COC(=O)N1CCc2ccc3c(nc(C4CCN(S(N)(=O)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The InChIKey is JNPSFXDLVGQVQB-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-18(16-19-6-4-3-5-7-19)31-23-9-8-20-10-13-29(26(32)35-2)17-22(20)24(23)28-25(31)21-11-14-30(15-12-21)36(27,33)34/h3-9,18,21H,10-17H2,1-2H3,(H2,27,33,34)/t18-/m1/s1.
What are the key properties of methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 164806824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).