(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid

C34H38N2O7Si — CID 91508116

IUPAC(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid
SMILESCC(C)(C)[Si](OCCc1ccc(C2=C(C(=O)O)[C@H]3CN(C(=O)O)C[C@@H](C2)N3C(=O)O)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2O7Si/c1-34(2,3)44(26-10-6-4-7-11-26,27-12-8-5-9-13-27)43-19-18-23-14-16-24(17-15-23)28-20-25-21-35(32(39)40)22-29(30(28)31(37)38)36(25)33(41)42/h4-17,25,29H,18-22H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)/t25-,29-/m1/s1
InChIKeyRCHIOSBUDAGRBN-VAVYLYDRSA-N
MW614.77 g/mol
LogP4.76
Rot. Bonds8

About (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid

(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid (PubChem CID 91508116) has the molecular formula C34H38N2O7Si and a molecular weight of 614.77 g/mol. Its IUPAC name is (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid
PubChem CID91508116
Molecular FormulaC34H38N2O7Si
Molecular Weight614.77 g/mol
Exact Mass614.24
IUPAC Name(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid
SMILESCC(C)(C)[Si](OCCc1ccc(C2=C(C(=O)O)[C@H]3CN(C(=O)O)C[C@@H](C2)N3C(=O)O)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2O7Si/c1-34(2,3)44(26-10-6-4-7-11-26,27-12-8-5-9-13-27)43-19-18-23-14-16-24(17-15-23)28-20-25-21-35(32(39)40)22-29(30(28)31(37)38)36(25)33(41)42/h4-17,25,29H,18-22H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)/t25-,29-/m1/s1
InChIKeyRCHIOSBUDAGRBN-VAVYLYDRSA-N
XLogP4.76
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.77
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 91019088
tert-butyl-[2-[4-(2-hydroperoxypropan-2-yl)phenyl]ethoxy]-diphenylsilane
CID 88618126
6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 77288998
6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 142670172
(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 142670149
5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]pyridine-2-carbonitrile
CID 123541169
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
CID 142670360
3-[tert-butyl(diphenyl)silyl]oxy-4-ethenylpyrrolidine-1-carboxylic acid
CID 67033690
(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 175815286
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid?
The IUPAC name of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid (CID 91508116) is (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid.
What is the SMILES notation for (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid?
The canonical SMILES for (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid is CC(C)(C)[Si](OCCc1ccc(C2=C(C(=O)O)[C@H]3CN(C(=O)O)C[C@@H](C2)N3C(=O)O)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid?
The InChIKey is RCHIOSBUDAGRBN-VAVYLYDRSA-N. The full InChI is InChI=1S/C34H38N2O7Si/c1-34(2,3)44(26-10-6-4-7-11-26,27-12-8-5-9-13-27)43-19-18-23-14-16-24(17-15-23)28-20-25-21-35(32(39)40)22-29(30(28)31(37)38)36(25)33(41)42/h4-17,25,29H,18-22H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)/t25-,29-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid?
(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid has a molecular weight of 614.77 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid is sourced from PubChem (CID 91508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).