2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid

C53H62N6O7 — CID 175363408

IUPAC2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CCCCCNC(=O)c5ccc(C6=C7C=CC(N(C)C)C=C7Oc7cc(N(C)C)ccc76)c(C(=O)O)c5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C53H62N6O7/c1-33(2)43-28-45(47(61)29-46(43)60)52(63)59-31-36-11-10-34(24-37(36)32-59)30-58-22-20-57(21-23-58)19-9-7-8-18-54-51(62)35-12-15-40(44(25-35)53(64)65)50-41-16-13-38(55(3)4)26-48(41)66-49-27-39(56(5)6)14-17-42(49)50/h10-17,24-29,33,38,60-61H,7-9,18-23,30-32H2,1-6H3,(H,54,62)(H,64,65)
InChIKeyLJKFPOWIDKDBKJ-UHFFFAOYSA-N
MW895.11 g/mol
LogP7.44
Rot. Bonds15

About 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid

2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid (PubChem CID 175363408) has the molecular formula C53H62N6O7 and a molecular weight of 895.11 g/mol. Its IUPAC name is 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid
PubChem CID175363408
Molecular FormulaC53H62N6O7
Molecular Weight895.11 g/mol
Exact Mass894.47
IUPAC Name2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CCCCCNC(=O)c5ccc(C6=C7C=CC(N(C)C)C=C7Oc7cc(N(C)C)ccc76)c(C(=O)O)c5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C53H62N6O7/c1-33(2)43-28-45(47(61)29-46(43)60)52(63)59-31-36-11-10-34(24-37(36)32-59)30-58-22-20-57(21-23-58)19-9-7-8-18-54-51(62)35-12-15-40(44(25-35)53(64)65)50-41-16-13-38(55(3)4)26-48(41)66-49-27-39(56(5)6)14-17-42(49)50/h10-17,24-29,33,38,60-61H,7-9,18-23,30-32H2,1-6H3,(H,54,62)(H,64,65)
InChIKeyLJKFPOWIDKDBKJ-UHFFFAOYSA-N
XLogP7.44
TPSA149.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.11
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid 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

tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate
CID 156808286
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
[9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 166486031
1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid
CID 178031323
1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]-2-oxopyridine-4-carboxylic acid
CID 178030982
4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
CID 143553304
4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
CID 102330449
[1-[2-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 175363391
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
CID 44515927
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
CID 44516230
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
CID 121361236

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid?
The IUPAC name of 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid (CID 175363408) is 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CCCCCNC(=O)c5ccc(C6=C7C=CC(N(C)C)C=C7Oc7cc(N(C)C)ccc76)c(C(=O)O)c5)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid?
The InChIKey is LJKFPOWIDKDBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N6O7/c1-33(2)43-28-45(47(61)29-46(43)60)52(63)59-31-36-11-10-34(24-37(36)32-59)30-58-22-20-57(21-23-58)19-9-7-8-18-54-51(62)35-12-15-40(44(25-35)53(64)65)50-41-16-13-38(55(3)4)26-48(41)66-49-27-39(56(5)6)14-17-42(49)50/h10-17,24-29,33,38,60-61H,7-9,18-23,30-32H2,1-6H3,(H,54,62)(H,64,65).
What are the key properties of 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid?
2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid has a molecular weight of 895.11 g/mol, XLogP of 7.44, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid is sourced from PubChem (CID 175363408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).