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

C33H38N4O5 — CID 170632716

IUPACtert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccccc1[C@@H]1C[C@H](c2cnccn2)CCN1Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N4O5/c1-21-17-29(40-5)26(24-12-16-37(30(21)24)32(39)42-33(2,3)4)20-36-15-11-22(27-19-34-13-14-35-27)18-28(36)23-9-7-8-10-25(23)31(38)41-6/h7-10,12-14,16-17,19,22,28H,11,15,18,20H2,1-6H3/t22-,28+/m1/s1
InChIKeyXUDHFAIJRKFQAG-DFHRPNOPSA-N
MW570.69 g/mol
LogP6.44
Rot. Bonds6

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

tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate (PubChem CID 170632716) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate
PubChem CID170632716
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Nametert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccccc1[C@@H]1C[C@H](c2cnccn2)CCN1Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N4O5/c1-21-17-29(40-5)26(24-12-16-37(30(21)24)32(39)42-33(2,3)4)20-36-15-11-22(27-19-34-13-14-35-27)18-28(36)23-9-7-8-10-25(23)31(38)41-6/h7-10,12-14,16-17,19,22,28H,11,15,18,20H2,1-6H3/t22-,28+/m1/s1
InChIKeyXUDHFAIJRKFQAG-DFHRPNOPSA-N
XLogP6.44
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate
CID 170632881
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
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
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939834
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939683
tert-butyl 4-[[2-(3-hydroxy-4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate (CID 170632716) is tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate is COC(=O)c1ccccc1[C@@H]1C[C@H](c2cnccn2)CCN1Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The InChIKey is XUDHFAIJRKFQAG-DFHRPNOPSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-21-17-29(40-5)26(24-12-16-37(30(21)24)32(39)42-33(2,3)4)20-36-15-11-22(27-19-34-13-14-35-27)18-28(36)23-9-7-8-10-25(23)31(38)41-6/h7-10,12-14,16-17,19,22,28H,11,15,18,20H2,1-6H3/t22-,28+/m1/s1.
What are the key properties of tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate is sourced from PubChem (CID 170632716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).