(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C46H53N7O6Si — CID 10771775

IUPAC(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3c(cnn3COCC[Si](C)(C)C)c1)C(=O)N(Cc1ccc([N+](=O)[O-])c(-n3cccn3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C46H53N7O6Si/c1-46(2)58-43-41(26-33-13-8-6-9-14-33)49(30-35-17-19-38-37(25-35)29-48-52(38)32-57-23-24-60(3,4)5)45(54)50(42(44(43)59-46)27-34-15-10-7-11-16-34)31-36-18-20-39(53(55)56)40(28-36)51-22-12-21-47-51/h6-22,25,28-29,41-44H,23-24,26-27,30-32H2,1-5H3/t41-,42-,43+,44+/m1/s1
InChIKeyCGCUMAMKKWNKSN-QHQGJXSCSA-N
MW828.06 g/mol
LogP8.62
Rot. Bonds15

About (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 10771775) has the molecular formula C46H53N7O6Si and a molecular weight of 828.06 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID10771775
Molecular FormulaC46H53N7O6Si
Molecular Weight828.06 g/mol
Exact Mass827.38
IUPAC Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3c(cnn3COCC[Si](C)(C)C)c1)C(=O)N(Cc1ccc([N+](=O)[O-])c(-n3cccn3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C46H53N7O6Si/c1-46(2)58-43-41(26-33-13-8-6-9-14-33)49(30-35-17-19-38-37(25-35)29-48-52(38)32-57-23-24-60(3,4)5)45(54)50(42(44(43)59-46)27-34-15-10-7-11-16-34)31-36-18-20-39(53(55)56)40(28-36)51-22-12-21-47-51/h6-22,25,28-29,41-44H,23-24,26-27,30-32H2,1-5H3/t41-,42-,43+,44+/m1/s1
InChIKeyCGCUMAMKKWNKSN-QHQGJXSCSA-N
XLogP8.62
TPSA130.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.06
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 10771775) is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3c(cnn3COCC[Si](C)(C)C)c1)C(=O)N(Cc1ccc([N+](=O)[O-])c(-n3cccn3)c1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is CGCUMAMKKWNKSN-QHQGJXSCSA-N. The full InChI is InChI=1S/C46H53N7O6Si/c1-46(2)58-43-41(26-33-13-8-6-9-14-33)49(30-35-17-19-38-37(25-35)29-48-52(38)32-57-23-24-60(3,4)5)45(54)50(42(44(43)59-46)27-34-15-10-7-11-16-34)31-36-18-20-39(53(55)56)40(28-36)51-22-12-21-47-51/h6-22,25,28-29,41-44H,23-24,26-27,30-32H2,1-5H3/t41-,42-,43+,44+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 828.06 g/mol, XLogP of 8.62, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 10771775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).