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

C27H34N4O4S — CID 155133175

IUPACmethyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCN(S(C)(=O)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C27H34N4O4S/c1-19(17-20-7-5-4-6-8-20)31-24-10-9-21-11-14-29(27(32)35-2)18-23(21)25(24)28-26(31)22-12-15-30(16-13-22)36(3,33)34/h4-10,19,22H,11-18H2,1-3H3/t19-/m1/s1
InChIKeyYRGROWRQTHJUII-LJQANCHMSA-N
MW510.66 g/mol
LogP4.10
Rot. Bonds5

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

methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 155133175) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
PubChem CID155133175
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Namemethyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCN(S(C)(=O)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C27H34N4O4S/c1-19(17-20-7-5-4-6-8-20)31-24-10-9-21-11-14-29(27(32)35-2)18-23(21)25(24)28-26(31)22-12-15-30(16-13-22)36(3,33)34/h4-10,19,22H,11-18H2,1-3H3/t19-/m1/s1
InChIKeyYRGROWRQTHJUII-LJQANCHMSA-N
XLogP4.10
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (CID 155133175) is methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is COC(=O)N1CCc2ccc3c(nc(C4CCN(S(C)(=O)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The InChIKey is YRGROWRQTHJUII-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-19(17-20-7-5-4-6-8-20)31-24-10-9-21-11-14-29(27(32)35-2)18-23(21)25(24)28-26(31)22-12-15-30(16-13-22)36(3,33)34/h4-10,19,22H,11-18H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 155133175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).