tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate

C60H76N4O12 — CID 159826584

IUPACtert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](OC)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc([C@H]2C[C@H](OC)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/2C30H38N2O6/c2*1-19-16-26(36-6)24(23-13-15-32(27(19)23)29(34)38-30(2,3)4)18-31-14-12-22(35-5)17-25(31)20-8-10-21(11-9-20)28(33)37-7/h2*8-11,13,15-16,22,25H,12,14,17-18H2,1-7H3/t2*22-,25-/m10/s1
InChIKeyNMXKSNWRTMWNOQ-RLWIZKBFSA-N
MW1045.28 g/mol
LogP11.76
Rot. Bonds12

About tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate

tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate (PubChem CID 159826584) has the molecular formula C60H76N4O12 and a molecular weight of 1045.28 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
PubChem CID159826584
Molecular FormulaC60H76N4O12
Molecular Weight1045.28 g/mol
Exact Mass1044.55
IUPAC Nametert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](OC)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc([C@H]2C[C@H](OC)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/2C30H38N2O6/c2*1-19-16-26(36-6)24(23-13-15-32(27(19)23)29(34)38-30(2,3)4)18-31-14-12-22(35-5)17-25(31)20-8-10-21(11-9-20)28(33)37-7/h2*8-11,13,15-16,22,25H,12,14,17-18H2,1-7H3/t2*22-,25-/m10/s1
InChIKeyNMXKSNWRTMWNOQ-RLWIZKBFSA-N
XLogP11.76
TPSA158.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.28
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate (CID 159826584) is tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2C[C@@H](OC)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc([C@H]2C[C@H](OC)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The InChIKey is NMXKSNWRTMWNOQ-RLWIZKBFSA-N. The full InChI is InChI=1S/2C30H38N2O6/c2*1-19-16-26(36-6)24(23-13-15-32(27(19)23)29(34)38-30(2,3)4)18-31-14-12-22(35-5)17-25(31)20-8-10-21(11-9-20)28(33)37-7/h2*8-11,13,15-16,22,25H,12,14,17-18H2,1-7H3/t2*22-,25-/m10/s1.
What are the key properties of tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate has a molecular weight of 1045.28 g/mol, XLogP of 11.76, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[[(2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-4-[[(2R,4R)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate is sourced from PubChem (CID 159826584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).