ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate

C33H47N7O6 — CID 142517970

IUPACethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate
SMILESCC.CC.CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1OC(=O)c1ncn(C(=O)N(C)N)c1N
InChIInChI=1S/C29H35N7O6.2C2H6/c1-17(2)21-11-22(23(37)12-24(21)42-28(39)25-26(30)36(16-32-25)29(40)33(3)31)27(38)35-14-19-5-4-18(10-20(19)15-35)13-34-6-8-41-9-7-34;2*1-2/h4-5,10-12,16-17,37H,6-9,13-15,30-31H2,1-3H3;2*1-2H3
InChIKeyLXDZQIJVUJYWGV-UHFFFAOYSA-N
MW637.78 g/mol
LogP4.33
Rot. Bonds6

About ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate

ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate (PubChem CID 142517970) has the molecular formula C33H47N7O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate
PubChem CID142517970
Molecular FormulaC33H47N7O6
Molecular Weight637.78 g/mol
Exact Mass637.36
IUPAC Nameethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate
SMILESCC.CC.CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1OC(=O)c1ncn(C(=O)N(C)N)c1N
InChIInChI=1S/C29H35N7O6.2C2H6/c1-17(2)21-11-22(23(37)12-24(21)42-28(39)25-26(30)36(16-32-25)29(40)33(3)31)27(38)35-14-19-5-4-18(10-20(19)15-35)13-34-6-8-41-9-7-34;2*1-2/h4-5,10-12,16-17,37H,6-9,13-15,30-31H2,1-3H3;2*1-2H3
InChIKeyLXDZQIJVUJYWGV-UHFFFAOYSA-N
XLogP4.33
TPSA169.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
CID 44516230
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
CID 44515927
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
[5-hydroxy-4-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 137415096
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate
CID 44516227
[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 178030967
[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate
CID 123474687
ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 162740638
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
[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
ethane;(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone
CID 176552286

Frequently Asked Questions

What is the IUPAC name of ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate?
The IUPAC name of ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate (CID 142517970) is ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate.
What is the SMILES notation for ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate?
The canonical SMILES for ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate is CC.CC.CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1OC(=O)c1ncn(C(=O)N(C)N)c1N.
What is the InChIKey of ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate?
The InChIKey is LXDZQIJVUJYWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O6.2C2H6/c1-17(2)21-11-22(23(37)12-24(21)42-28(39)25-26(30)36(16-32-25)29(40)33(3)31)27(38)35-14-19-5-4-18(10-20(19)15-35)13-34-6-8-41-9-7-34;2*1-2/h4-5,10-12,16-17,37H,6-9,13-15,30-31H2,1-3H3;2*1-2H3.
What are the key properties of ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate?
ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate is sourced from PubChem (CID 142517970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).