C195H258N26O6S3 — CID 161081719
2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-5-isocyanopyridine;5-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-2-isocyanopyridine;2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]pyrimidine;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline (PubChem CID 161081719) has the molecular formula C195H258N26O6S3 and a molecular weight of 3158.59 g/mol. Its IUPAC name is 2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-5-isocyanopyridine;5-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-2-isocyanopyridine;2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]pyrimidine;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline.
| Compound Name | 2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-5-isocyanopyridine;5-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-2-isocyanopyridine;2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]pyrimidine;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline |
|---|---|
| PubChem CID | 161081719 |
| Molecular Formula | C195H258N26O6S3 |
| Molecular Weight | 3158.59 g/mol |
| Exact Mass | 3155.98 |
| IUPAC Name | 2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-5-isocyanopyridine;5-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-2-isocyanopyridine;2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]pyrimidine;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline |
| SMILES | CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccn(C)c5)cc4)C3)CC2)C1.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(C)c5)cc4)C3)CC2)C1.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(CC)c5)cc4)C3)CC2)C1.[C-]#[N+]c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)C2)cn1.[C-]#[N+]c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)C2)nc1.c1cnc(N2CC(CN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)C2)nc1 |
| InChI | InChI=1S/C36H49N5O2S.C36H48N4O2S.C35H47N5O2S.2C30H38N4.C28H38N4/c1-3-38-25-29-9-5-8-12-35(29)36(27-38,30-10-6-7-11-30)31-17-19-39(20-18-31)22-28-23-40(24-28)32-13-15-33(16-14-32)44(42,43)34-21-37-41(4-2)26-34;1-3-38-25-29-8-4-7-11-35(29)36(27-38,30-9-5-6-10-30)31-16-20-39(21-17-31)22-28-23-40(24-28)32-12-14-33(15-13-32)43(41,42)34-18-19-37(2)26-34;1-3-38-24-28-8-4-7-11-34(28)35(26-38,29-9-5-6-10-29)30-16-18-39(19-17-30)21-27-22-40(23-27)31-12-14-32(15-13-31)43(41,42)33-20-36-37(2)25-33;1-31-29-13-12-27(19-32-29)34-21-23(22-34)20-33-17-14-26(15-18-33)30(25-9-3-4-10-25)16-6-8-24-7-2-5-11-28(24)30;1-31-27-12-13-29(32-19-27)34-21-23(22-34)20-33-17-14-26(15-18-33)30(25-9-3-4-10-25)16-6-8-24-7-2-5-11-28(24)30;1-4-11-26-23(7-1)8-5-14-28(26,24-9-2-3-10-24)25-12-17-31(18-13-25)19-22-20-32(21-22)27-29-15-6-16-30-27/h5,8-9,12-16,21,26,28,30-31H,3-4,6-7,10-11,17-20,22-25,27H2,1-2H3;4,7-8,11-15,18-19,26,28,30-31H,3,5-6,9-10,16-17,20-25,27H2,1-2H3;4,7-8,11-15,20,25,27,29-30H,3,5-6,9-10,16-19,21-24,26H2,1-2H3;2*2,5,7,11-13,19,23,25-26H,3-4,6,8-10,14-18,20-22H2;1,4,6-7,11,15-16,22,24-25H,2-3,5,8-10,12-14,17-21H2 |
| InChIKey | UFZPCSGFFZGLIO-UHFFFAOYSA-N |
| XLogP | 34.76 |
| TPSA | 251.87 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 230 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3158.59 |
| LogP ≤ 5 | 34.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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