4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C37H47N5O6 — CID 137102416

IUPAC4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)C[C@]4(O)[C@@H](O)C[C@@H]5C[C@H]4C5(C)C)CC3)c2)c(O)cc1O
InChIInChI=1S/C37H47N5O6/c1-21(2)26-18-27(30(44)19-29(26)43)34-38-39-35(47)42(34)25-5-6-28-23(15-25)10-14-40(28)11-7-22-8-12-41(13-9-22)33(46)20-37(48)31-16-24(17-32(37)45)36(31,3)4/h5-6,10,14-15,18-19,21-22,24,31-32,43-45,48H,7-9,11-13,16-17,20H2,1-4H3,(H,39,47)/t24-,31-,32-,37+/m0/s1
InChIKeyVPRYWNMGBOSJJO-VRRQTQCOSA-N
MW657.81 g/mol
LogP4.89
Rot. Bonds8

About 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 137102416) has the molecular formula C37H47N5O6 and a molecular weight of 657.81 g/mol. Its IUPAC name is 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID137102416
Molecular FormulaC37H47N5O6
Molecular Weight657.81 g/mol
Exact Mass657.35
IUPAC Name4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)C[C@]4(O)[C@@H](O)C[C@@H]5C[C@H]4C5(C)C)CC3)c2)c(O)cc1O
InChIInChI=1S/C37H47N5O6/c1-21(2)26-18-27(30(44)19-29(26)43)34-38-39-35(47)42(34)25-5-6-28-23(15-25)10-14-40(28)11-7-22-8-12-41(13-9-22)33(46)20-37(48)31-16-24(17-32(37)45)36(31,3)4/h5-6,10,14-15,18-19,21-22,24,31-32,43-45,48H,7-9,11-13,16-17,20H2,1-4H3,(H,39,47)/t24-,31-,32-,37+/m0/s1
InChIKeyVPRYWNMGBOSJJO-VRRQTQCOSA-N
XLogP4.89
TPSA156.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.81
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
CID 136501864
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
CID 138526263
2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid
CID 137126265
4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-N-[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-4-yl]piperidine-1-carboxamide
CID 137156275
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
CID 144807759
(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate
CID 157242869
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid
CID 137123569
2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 136501657
[(19S)-10,19-diethyl-19-hydroxy-18-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 137146775
2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
CID 137003852
(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 136948561
[2-[[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]oxy-12-ethyl-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 144807621

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 137102416) is 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)C[C@]4(O)[C@@H](O)C[C@@H]5C[C@H]4C5(C)C)CC3)c2)c(O)cc1O.
What is the InChIKey of 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VPRYWNMGBOSJJO-VRRQTQCOSA-N. The full InChI is InChI=1S/C37H47N5O6/c1-21(2)26-18-27(30(44)19-29(26)43)34-38-39-35(47)42(34)25-5-6-28-23(15-25)10-14-40(28)11-7-22-8-12-41(13-9-22)33(46)20-37(48)31-16-24(17-32(37)45)36(31,3)4/h5-6,10,14-15,18-19,21-22,24,31-32,43-45,48H,7-9,11-13,16-17,20H2,1-4H3,(H,39,47)/t24-,31-,32-,37+/m0/s1.
What are the key properties of 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 657.81 g/mol, XLogP of 4.89, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137102416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).