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

C34H44N2O6 — CID 167472425

IUPACtert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC(C3CCOCC3)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H44N2O6/c1-22-19-30(39-5)28(27-12-16-36(31(22)27)33(38)42-34(2,3)4)21-35-15-11-26(23-13-17-41-18-14-23)20-29(35)24-7-9-25(10-8-24)32(37)40-6/h7-10,12,16,19,23,26,29H,11,13-15,17-18,20-21H2,1-6H3/t26?,29-/m0/s1
InChIKeySQXXOZAMSSSKBP-BTMGADRYSA-N
MW576.73 g/mol
LogP6.91
Rot. Bonds6

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

tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate (PubChem CID 167472425) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
PubChem CID167472425
Molecular FormulaC34H44N2O6
Molecular Weight576.73 g/mol
Exact Mass576.32
IUPAC Nametert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC(C3CCOCC3)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H44N2O6/c1-22-19-30(39-5)28(27-12-16-36(31(22)27)33(38)42-34(2,3)4)21-35-15-11-26(23-13-17-41-18-14-23)20-29(35)24-7-9-25(10-8-24)32(37)40-6/h7-10,12,16,19,23,26,29H,11,13-15,17-18,20-21H2,1-6H3/t26?,29-/m0/s1
InChIKeySQXXOZAMSSSKBP-BTMGADRYSA-N
XLogP6.91
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
CID 178167273
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 166158219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate (CID 167472425) is tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2CC(C3CCOCC3)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The InChIKey is SQXXOZAMSSSKBP-BTMGADRYSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-22-19-30(39-5)28(27-12-16-36(31(22)27)33(38)42-34(2,3)4)21-35-15-11-26(23-13-17-41-18-14-23)20-29(35)24-7-9-25(10-8-24)32(37)40-6/h7-10,12,16,19,23,26,29H,11,13-15,17-18,20-21H2,1-6H3/t26?,29-/m0/s1.
What are the key properties of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate has a molecular weight of 576.73 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate is sourced from PubChem (CID 167472425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).