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

C32H41N3O6 — CID 177252781

IUPACtert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](OCC3CC3)CCN2Nc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H41N3O6/c1-20-17-27(38-5)28(25-14-15-34(29(20)25)31(37)41-32(2,3)4)33-35-16-13-24(40-19-21-7-8-21)18-26(35)22-9-11-23(12-10-22)30(36)39-6/h9-12,14-15,17,21,24,26,33H,7-8,13,16,18-19H2,1-6H3/t24-,26+/m1/s1
InChIKeyIXTUZGYAIKYUGN-RSXGOPAZSA-N
MW563.70 g/mol
LogP6.49
Rot. Bonds8

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

tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 177252781) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID177252781
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Nametert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](OCC3CC3)CCN2Nc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H41N3O6/c1-20-17-27(38-5)28(25-14-15-34(29(20)25)31(37)41-32(2,3)4)33-35-16-13-24(40-19-21-7-8-21)18-26(35)22-9-11-23(12-10-22)30(36)39-6/h9-12,14-15,17,21,24,26,33H,7-8,13,16,18-19H2,1-6H3/t24-,26+/m1/s1
InChIKeyIXTUZGYAIKYUGN-RSXGOPAZSA-N
XLogP6.49
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[(2S)-4-(cyclopropylmethoxy)-2-(4-ethoxycarbonyl-3-fluorophenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 169049846
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
CID 171842415
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
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
4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid
CID 171559777
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-[(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 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate (CID 177252781) is tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2C[C@H](OCC3CC3)CCN2Nc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is IXTUZGYAIKYUGN-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-20-17-27(38-5)28(25-14-15-34(29(20)25)31(37)41-32(2,3)4)33-35-16-13-24(40-19-21-7-8-21)18-26(35)22-9-11-23(12-10-22)30(36)39-6/h9-12,14-15,17,21,24,26,33H,7-8,13,16,18-19H2,1-6H3/t24-,26+/m1/s1.
What are the key properties of tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 177252781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).