ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate

C29H34N4O5S — CID 153327514

IUPACethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)ccc3C2C(C)C)nc1
InChIInChI=1S/C29H34N4O5S/c1-5-38-28(35)23-17-31-29(32-18-23)33-14-13-21-15-22(9-12-25(21)26(33)19(3)4)27(34)30-16-20-7-10-24(11-8-20)39(36,37)6-2/h7-12,15,17-19,26H,5-6,13-14,16H2,1-4H3,(H,30,34)
InChIKeyZYDZKHISRYXHDP-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.14
Rot. Bonds9

About ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate

ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate (PubChem CID 153327514) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
PubChem CID153327514
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Nameethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)ccc3C2C(C)C)nc1
InChIInChI=1S/C29H34N4O5S/c1-5-38-28(35)23-17-31-29(32-18-23)33-14-13-21-15-22(9-12-25(21)26(33)19(3)4)27(34)30-16-20-7-10-24(11-8-20)39(36,37)6-2/h7-12,15,17-19,26H,5-6,13-14,16H2,1-4H3,(H,30,34)
InChIKeyZYDZKHISRYXHDP-UHFFFAOYSA-N
XLogP4.14
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
CID 152574951
(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
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282304
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940
(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
ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 129035003
(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150940872
6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
CID 158799865
(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 135332589
(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
(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121309079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate (CID 153327514) is ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)ccc3C2C(C)C)nc1.
What is the InChIKey of ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
The InChIKey is ZYDZKHISRYXHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-5-38-28(35)23-17-31-29(32-18-23)33-14-13-21-15-22(9-12-25(21)26(33)19(3)4)27(34)30-16-20-7-10-24(11-8-20)39(36,37)6-2/h7-12,15,17-19,26H,5-6,13-14,16H2,1-4H3,(H,30,34).
What are the key properties of ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 153327514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).