[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

C31H35N7O7 — CID 137415096

IUPAC[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
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1OC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C31H35N7O7/c1-19(2)23-14-24(25(39)15-26(23)45-30(41)27-28-33-34-35(3)31(42)38(28)18-32-27)29(40)37-16-20-5-6-22(13-21(20)17-37)44-10-4-7-36-8-11-43-12-9-36/h5-6,13-15,18-19,39H,4,7-12,16-17H2,1-3H3
InChIKeyKINKPQSXBLIOMV-UHFFFAOYSA-N
MW617.66 g/mol
LogP2.13
Rot. Bonds9

About [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

[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 (PubChem CID 137415096) has the molecular formula C31H35N7O7 and a molecular weight of 617.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137415096
Molecular FormulaC31H35N7O7
Molecular Weight617.66 g/mol
Exact Mass617.26
IUPAC Name[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
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1OC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C31H35N7O7/c1-19(2)23-14-24(25(39)15-26(23)45-30(41)27-28-33-34-35(3)31(42)38(28)18-32-27)29(40)37-16-20-5-6-22(13-21(20)17-37)44-10-4-7-36-8-11-43-12-9-36/h5-6,13-15,18-19,39H,4,7-12,16-17H2,1-3H3
InChIKeyKINKPQSXBLIOMV-UHFFFAOYSA-N
XLogP2.13
TPSA153.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[6-hydroxy-3-(2-methylpropyl)-2H-indazol-5-yl]-[5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 136656646
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
CID 44515927
ethane;(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone
CID 176552286
N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide
CID 59614130
[6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 136636106
[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 154431320
(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
[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 159037650
1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
CID 143771227
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1OC(=O)c1ncn2c(=O)n(C)nnc12.
What is the InChIKey of [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?
The InChIKey is KINKPQSXBLIOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O7/c1-19(2)23-14-24(25(39)15-26(23)45-30(41)27-28-33-34-35(3)31(42)38(28)18-32-27)29(40)37-16-20-5-6-22(13-21(20)17-37)44-10-4-7-36-8-11-43-12-9-36/h5-6,13-15,18-19,39H,4,7-12,16-17H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 617.66 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137415096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).