6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

C33H33N5O5 — CID 135007559

IUPAC6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCNc1nc(=O)c2nc(-c3ccccc3)n([C@H]3C[C@@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)c2c(=O)[nH]1
InChIInChI=1S/C33H33N5O5/c1-4-34-33-36-31(39)28-29(32(40)37-33)38(30(35-28)22-8-6-5-7-9-22)27-18-25(42-24-16-12-21(3)13-17-24)26(43-27)19-41-23-14-10-20(2)11-15-23/h5-17,25-27H,4,18-19H2,1-3H3,(H2,34,36,37,39,40)/t25-,26-,27-/m1/s1
InChIKeyWDYVIFLEWAWFDE-ZONZVBGPSA-N
MW579.66 g/mol
LogP5.01
Rot. Bonds9

About 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 135007559) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID135007559
Molecular FormulaC33H33N5O5
Molecular Weight579.66 g/mol
Exact Mass579.25
IUPAC Name6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCNc1nc(=O)c2nc(-c3ccccc3)n([C@H]3C[C@@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)c2c(=O)[nH]1
InChIInChI=1S/C33H33N5O5/c1-4-34-33-36-31(39)28-29(32(40)37-33)38(30(35-28)22-8-6-5-7-9-22)27-18-25(42-24-16-12-21(3)13-17-24)26(43-27)19-41-23-14-10-20(2)11-15-23/h5-17,25-27H,4,18-19H2,1-3H3,(H2,34,36,37,39,40)/t25-,26-,27-/m1/s1
InChIKeyWDYVIFLEWAWFDE-ZONZVBGPSA-N
XLogP5.01
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione with MolForge

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Related Compounds

5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole
CID 10745393
5-methyl-1-[[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 10741582
1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid
CID 102467056
1-[(2R,4S,5R)-5-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-4-pyridin-4-yloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101464811
1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol
CID 102467054
4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine
CID 14410737
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 159133038
7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
CID 23278082
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 135007559) is 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is CCNc1nc(=O)c2nc(-c3ccccc3)n([C@H]3C[C@@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)c2c(=O)[nH]1.
What is the InChIKey of 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is WDYVIFLEWAWFDE-ZONZVBGPSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-4-34-33-36-31(39)28-29(32(40)37-33)38(30(35-28)22-8-6-5-7-9-22)27-18-25(42-24-16-12-21(3)13-17-24)26(43-27)19-41-23-14-10-20(2)11-15-23/h5-17,25-27H,4,18-19H2,1-3H3,(H2,34,36,37,39,40)/t25-,26-,27-/m1/s1.
What are the key properties of 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 579.66 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 135007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).