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

C29H36N4O5S — CID 164806866

IUPACmethyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)NS(C)(=O)=O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C29H36N4O5S/c1-19(17-20-7-5-4-6-8-20)33-25-14-13-21-15-16-32(29(35)38-2)18-24(21)26(25)30-27(33)22-9-11-23(12-10-22)28(34)31-39(3,36)37/h4-8,13-14,19,22-23H,9-12,15-18H2,1-3H3,(H,31,34)/t19-,22?,23?/m0/s1
InChIKeyNNCHQIRWDHDMEE-BVVFMGSASA-N
MW552.70 g/mol
LogP4.31
Rot. Bonds6

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

methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 164806866) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
PubChem CID164806866
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Namemethyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)NS(C)(=O)=O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C29H36N4O5S/c1-19(17-20-7-5-4-6-8-20)33-25-14-13-21-15-16-32(29(35)38-2)18-24(21)26(25)30-27(33)22-9-11-23(12-10-22)28(34)31-39(3,36)37/h4-8,13-14,19,22-23H,9-12,15-18H2,1-3H3,(H,31,34)/t19-,22?,23?/m0/s1
InChIKeyNNCHQIRWDHDMEE-BVVFMGSASA-N
XLogP4.31
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (CID 164806866) is methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)NS(C)(=O)=O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The InChIKey is NNCHQIRWDHDMEE-BVVFMGSASA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-19(17-20-7-5-4-6-8-20)33-25-14-13-21-15-16-32(29(35)38-2)18-24(21)26(25)30-27(33)22-9-11-23(12-10-22)28(34)31-39(3,36)37/h4-8,13-14,19,22-23H,9-12,15-18H2,1-3H3,(H,31,34)/t19-,22?,23?/m0/s1.
What are the key properties of methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 552.70 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(methylsulfonylcarbamoyl)cyclohexyl]-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 164806866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).