(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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

C45H52N8O6Si — CID 10795571

IUPAC(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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(-n3ccnn3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C45H52N8O6Si/c1-45(2)58-42-40(25-32-12-8-6-9-13-32)49(29-34-16-18-37-36(24-34)28-47-52(37)31-57-22-23-60(3,4)5)44(54)50(41(43(42)59-45)26-33-14-10-7-11-15-33)30-35-17-19-38(53(55)56)39(27-35)51-21-20-46-48-51/h6-21,24,27-28,40-43H,22-23,25-26,29-31H2,1-5H3/t40-,41-,42+,43+/m1/s1
InChIKeyLCZCMHRUBZQLLZ-PGBQSJHVSA-N
MW829.05 g/mol
LogP8.02
Rot. Bonds15

About (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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-(triazol-1-yl)phenyl]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 10795571) has the molecular formula C45H52N8O6Si and a molecular weight of 829.05 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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-(triazol-1-yl)phenyl]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 CID10795571
Molecular FormulaC45H52N8O6Si
Molecular Weight829.05 g/mol
Exact Mass828.38
IUPAC Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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(-n3ccnn3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C45H52N8O6Si/c1-45(2)58-42-40(25-32-12-8-6-9-13-32)49(29-34-16-18-37-36(24-34)28-47-52(37)31-57-22-23-60(3,4)5)44(54)50(41(43(42)59-45)26-33-14-10-7-11-15-33)30-35-17-19-38(53(55)56)39(27-35)51-21-20-46-48-51/h6-21,24,27-28,40-43H,22-23,25-26,29-31H2,1-5H3/t40-,41-,42+,43+/m1/s1
InChIKeyLCZCMHRUBZQLLZ-PGBQSJHVSA-N
XLogP8.02
TPSA142.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.05
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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-(triazol-1-yl)phenyl]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 10795571) is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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-(triazol-1-yl)phenyl]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-(triazol-1-yl)phenyl]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(-n3ccnn3)c1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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 LCZCMHRUBZQLLZ-PGBQSJHVSA-N. The full InChI is InChI=1S/C45H52N8O6Si/c1-45(2)58-42-40(25-32-12-8-6-9-13-32)49(29-34-16-18-37-36(24-34)28-47-52(37)31-57-22-23-60(3,4)5)44(54)50(41(43(42)59-45)26-33-14-10-7-11-15-33)30-35-17-19-38(53(55)56)39(27-35)51-21-20-46-48-51/h6-21,24,27-28,40-43H,22-23,25-26,29-31H2,1-5H3/t40-,41-,42+,43+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[4-nitro-3-(triazol-1-yl)phenyl]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-(triazol-1-yl)phenyl]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 829.05 g/mol, XLogP of 8.02, 15 rotatable bonds, 0 hydrogen bond donors, and 11 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-(triazol-1-yl)phenyl]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 10795571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).