methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate

C30H41N3O5S — CID 152574951

IUPACmethyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(CC2CCN(C(=O)OC)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H41N3O5S/c1-5-39(36,37)26-9-6-22(7-10-26)19-31-29(34)25-8-11-27-24(18-25)14-17-33(28(27)21(2)3)20-23-12-15-32(16-13-23)30(35)38-4/h6-11,18,21,23,28H,5,12-17,19-20H2,1-4H3,(H,31,34)/t28-/m0/s1
InChIKeyYSGYBDCNAFJHCT-NDEPHWFRSA-N
MW555.74 g/mol
LogP4.44
Rot. Bonds8

About methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate

methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 152574951) has the molecular formula C30H41N3O5S and a molecular weight of 555.74 g/mol. Its IUPAC name is methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID152574951
Molecular FormulaC30H41N3O5S
Molecular Weight555.74 g/mol
Exact Mass555.28
IUPAC Namemethyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(CC2CCN(C(=O)OC)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H41N3O5S/c1-5-39(36,37)26-9-6-22(7-10-26)19-31-29(34)25-8-11-27-24(18-25)14-17-33(28(27)21(2)3)20-23-12-15-32(16-13-23)30(35)38-4/h6-11,18,21,23,28H,5,12-17,19-20H2,1-4H3,(H,31,34)/t28-/m0/s1
InChIKeyYSGYBDCNAFJHCT-NDEPHWFRSA-N
XLogP4.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.74
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 146193493
(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 158590540
ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
CID 153327514
(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121309079
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121308108
6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
CID 158799865
tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332775
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282308
(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 135332589
(1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide
CID 121309071
(1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide
CID 146193552
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide
CID 121303620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate (CID 152574951) is methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(CC2CCN(C(=O)OC)CC2)[C@H]3C(C)C)cc1.
What is the InChIKey of methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is YSGYBDCNAFJHCT-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H41N3O5S/c1-5-39(36,37)26-9-6-22(7-10-26)19-31-29(34)25-8-11-27-24(18-25)14-17-33(28(27)21(2)3)20-23-12-15-32(16-13-23)30(35)38-4/h6-11,18,21,23,28H,5,12-17,19-20H2,1-4H3,(H,31,34)/t28-/m0/s1.
What are the key properties of methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate?
methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 555.74 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 152574951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).