tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid

C80H114N6O12 — CID 161320600

IUPACtert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(C)=O)CC1
InChIInChI=1S/C29H42N2O4.C28H40N2O5.C23H32N2O3/c1-19-17-26(34-6)24(23-14-16-31(27(19)23)28(33)35-29(3,4)5)18-30-15-8-7-9-25(30)22-12-10-21(11-13-22)20(2)32;1-18-16-24(34-5)22(21-13-15-30(25(18)21)27(33)35-28(2,3)4)17-29-14-7-6-8-23(29)19-9-11-20(12-10-19)26(31)32;1-15-13-21(28-2)19(18-10-11-24-22(15)18)14-25-12-4-3-5-20(25)16-6-8-17(9-7-16)23(26)27/h14,16-17,21-22,25H,7-13,15,18H2,1-6H3;13,15-16,19-20,23H,6-12,14,17H2,1-5H3,(H,31,32);10-11,13,16-17,20,24H,3-9,12,14H2,1-2H3,(H,26,27)/t21?,22?,25-;19?,20?,23-;16?,17?,20-/m000/s1
InChIKeyVKBYFTXVDYRQJD-JOKQGBCDSA-N
MW1351.82 g/mol
LogP17.21
Rot. Bonds15

About tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid

tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 161320600) has the molecular formula C80H114N6O12 and a molecular weight of 1351.82 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID161320600
Molecular FormulaC80H114N6O12
Molecular Weight1351.82 g/mol
Exact Mass1350.85
IUPAC Nametert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(C)=O)CC1
InChIInChI=1S/C29H42N2O4.C28H40N2O5.C23H32N2O3/c1-19-17-26(34-6)24(23-14-16-31(27(19)23)28(33)35-29(3,4)5)18-30-15-8-7-9-25(30)22-12-10-21(11-13-22)20(2)32;1-18-16-24(34-5)22(21-13-15-30(25(18)21)27(33)35-28(2,3)4)17-29-14-7-6-8-23(29)19-9-11-20(12-10-19)26(31)32;1-15-13-21(28-2)19(18-10-11-24-22(15)18)14-25-12-4-3-5-20(25)16-6-8-17(9-7-16)23(26)27/h14,16-17,21-22,25H,7-13,15,18H2,1-6H3;13,15-16,19-20,23H,6-12,14,17H2,1-5H3,(H,31,32);10-11,13,16-17,20,24H,3-9,12,14H2,1-2H3,(H,26,27)/t21?,22?,25-;19?,20?,23-;16?,17?,20-/m000/s1
InChIKeyVKBYFTXVDYRQJD-JOKQGBCDSA-N
XLogP17.21
TPSA207.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.82
LogP ≤ 517.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

US9682968, Example-20a
CID 86765017
US9682968, Example-17-15
CID 90465861
US9682968, Example-20b
CID 90467621
US9682968, Example-17-16
CID 90465859
US9682968, Example-17-17
CID 90465860
US9682968, Example-17-14
CID 90465864
US9809574, Example 789
CID 121453333
US10961252, Cmp No. 34
CID 138595732
US10961252, Cmp No. 28
CID 138595808
2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 15156597
2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 46877435
2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
CID 46877436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid (CID 161320600) is tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(C)=O)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VKBYFTXVDYRQJD-JOKQGBCDSA-N. The full InChI is InChI=1S/C29H42N2O4.C28H40N2O5.C23H32N2O3/c1-19-17-26(34-6)24(23-14-16-31(27(19)23)28(33)35-29(3,4)5)18-30-15-8-7-9-25(30)22-12-10-21(11-13-22)20(2)32;1-18-16-24(34-5)22(21-13-15-30(25(18)21)27(33)35-28(2,3)4)17-29-14-7-6-8-23(29)19-9-11-20(12-10-19)26(31)32;1-15-13-21(28-2)19(18-10-11-24-22(15)18)14-25-12-4-3-5-20(25)16-6-8-17(9-7-16)23(26)27/h14,16-17,21-22,25H,7-13,15,18H2,1-6H3;13,15-16,19-20,23H,6-12,14,17H2,1-5H3,(H,31,32);10-11,13,16-17,20,24H,3-9,12,14H2,1-2H3,(H,26,27)/t21?,22?,25-;19?,20?,23-;16?,17?,20-/m000/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid?
tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1351.82 g/mol, XLogP of 17.21, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161320600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).