[2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C32H32N4O5 — CID 67910613

IUPAC[2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCc1nc2nc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C32H32N4O5/c1-3-8-28-34-29-26(17-25(19(2)33-29)36-30(37)23-10-4-5-11-24(23)31(36)38)35(28)18-20-13-15-21(16-14-20)22-9-6-7-12-27(22)41-32(39)40/h6-7,9,12-17,23-24H,3-5,8,10-11,18H2,1-2H3,(H,39,40)/t23-,24+
InChIKeyCKRBRKKVTWVOIA-PSWAGMNNSA-N
MW552.63 g/mol
LogP6.14
Rot. Bonds7

About [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67910613) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67910613
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name[2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCc1nc2nc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C32H32N4O5/c1-3-8-28-34-29-26(17-25(19(2)33-29)36-30(37)23-10-4-5-11-24(23)31(36)38)35(28)18-20-13-15-21(16-14-20)22-9-6-7-12-27(22)41-32(39)40/h6-7,9,12-17,23-24H,3-5,8,10-11,18H2,1-2H3,(H,39,40)/t23-,24+
InChIKeyCKRBRKKVTWVOIA-PSWAGMNNSA-N
XLogP6.14
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate with MolForge

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Related Compounds

[2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692067
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate
CID 67910099
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756732
[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756460
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
[2-[4-[[2-butyl-6-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691646
[2-[4-[[4-methyl-6-(5-methylimidazo[1,2-a]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050677
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050699
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67910613) is [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCc1nc2nc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is CKRBRKKVTWVOIA-PSWAGMNNSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-3-8-28-34-29-26(17-25(19(2)33-29)36-30(37)23-10-4-5-11-24(23)31(36)38)35(28)18-20-13-15-21(16-14-20)22-9-6-7-12-27(22)41-32(39)40/h6-7,9,12-17,23-24H,3-5,8,10-11,18H2,1-2H3,(H,39,40)/t23-,24+.
What are the key properties of [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 552.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67910613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).