(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid

C37H51N3O8 — CID 172813535

IUPAC(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid
SMILESCC(C)OCCOc1ccc2c(COc3cccc4[nH]c(C(=O)O)cc34)coc2c1.C[C@H]1CN(CCC2(O)CCC(N)CC2)CC[C@@H]1O
InChIInChI=1S/C23H23NO6.C14H28N2O2/c1-14(2)27-8-9-28-16-6-7-17-15(13-30-22(17)10-16)12-29-21-5-3-4-19-18(21)11-20(24-19)23(25)26;1-11-10-16(8-4-13(11)17)9-7-14(18)5-2-12(15)3-6-14/h3-7,10-11,13-14,24H,8-9,12H2,1-2H3,(H,25,26);11-13,17-18H,2-10,15H2,1H3/t;11-,12?,13-,14?/m.0/s1
InChIKeySMWBCPPVBWNFMP-UUZGHSBOSA-N
MW665.83 g/mol
LogP5.71
Rot. Bonds12

About (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid

(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid (PubChem CID 172813535) has the molecular formula C37H51N3O8 and a molecular weight of 665.83 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid
PubChem CID172813535
Molecular FormulaC37H51N3O8
Molecular Weight665.83 g/mol
Exact Mass665.37
IUPAC Name(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid
SMILESCC(C)OCCOc1ccc2c(COc3cccc4[nH]c(C(=O)O)cc34)coc2c1.C[C@H]1CN(CCC2(O)CCC(N)CC2)CC[C@@H]1O
InChIInChI=1S/C23H23NO6.C14H28N2O2/c1-14(2)27-8-9-28-16-6-7-17-15(13-30-22(17)10-16)12-29-21-5-3-4-19-18(21)11-20(24-19)23(25)26;1-11-10-16(8-4-13(11)17)9-7-14(18)5-2-12(15)3-6-14/h3-7,10-11,13-14,24H,8-9,12H2,1-2H3,(H,25,26);11-13,17-18H,2-10,15H2,1H3/t;11-,12?,13-,14?/m.0/s1
InChIKeySMWBCPPVBWNFMP-UUZGHSBOSA-N
XLogP5.71
TPSA163.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
CID 172824204
(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride
CID 172760817
(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
CID 172778905
[4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 67361931
3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
CID 67360488
1-[2-(4-aminopiperidin-1-yl)ethyl]piperidin-4-ol;4-(1-benzofuran-3-ylmethoxy)-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 172723526
[4-[(4-methoxy-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 67361469
N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
CID 143739233
4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 11157314
1-[2-(4-aminopiperidin-1-yl)ethyl]piperidin-4-ol;4-(2-methylpropoxy)-1H-indole-2-carboxylic acid
CID 172763054
N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
CID 66841835
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid (CID 172813535) is (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid is CC(C)OCCOc1ccc2c(COc3cccc4[nH]c(C(=O)O)cc34)coc2c1.C[C@H]1CN(CCC2(O)CCC(N)CC2)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid?
The InChIKey is SMWBCPPVBWNFMP-UUZGHSBOSA-N. The full InChI is InChI=1S/C23H23NO6.C14H28N2O2/c1-14(2)27-8-9-28-16-6-7-17-15(13-30-22(17)10-16)12-29-21-5-3-4-19-18(21)11-20(24-19)23(25)26;1-11-10-16(8-4-13(11)17)9-7-14(18)5-2-12(15)3-6-14/h3-7,10-11,13-14,24H,8-9,12H2,1-2H3,(H,25,26);11-13,17-18H,2-10,15H2,1H3/t;11-,12?,13-,14?/m.0/s1.
What are the key properties of (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid?
(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 665.83 g/mol, XLogP of 5.71, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[[6-(2-propan-2-yloxyethoxy)-1-benzofuran-3-yl]methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 172813535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).