(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one

C32H44N4O4Si — CID 71479712

IUPAC(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one
SMILESCOc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@]4(CC[C@H]3OCc3ccccc3)C[C@@H](N=[N+]=[N-])C(=O)N24)cc1
InChIInChI=1S/C32H44N4O4Si/c1-31(2,3)41(5,6)40-29-25-19-32(17-16-28(25)39-21-23-10-8-7-9-11-23)20-26(34-35-33)30(37)36(32)27(29)18-22-12-14-24(38-4)15-13-22/h7-15,25-29H,16-21H2,1-6H3/t25-,26+,27-,28+,29-,32-/m0/s1
InChIKeyMOVMFSJLHODZTM-NMDZAHTOSA-N
MW576.81 g/mol
LogP7.05
Rot. Bonds9

About (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one

(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one (PubChem CID 71479712) has the molecular formula C32H44N4O4Si and a molecular weight of 576.81 g/mol. Its IUPAC name is (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one.

Molecular Properties

Compound Name(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one
PubChem CID71479712
Molecular FormulaC32H44N4O4Si
Molecular Weight576.81 g/mol
Exact Mass576.31
IUPAC Name(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one
SMILESCOc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@]4(CC[C@H]3OCc3ccccc3)C[C@@H](N=[N+]=[N-])C(=O)N24)cc1
InChIInChI=1S/C32H44N4O4Si/c1-31(2,3)41(5,6)40-29-25-19-32(17-16-28(25)39-21-23-10-8-7-9-11-23)20-26(34-35-33)30(37)36(32)27(29)18-22-12-14-24(38-4)15-13-22/h7-15,25-29H,16-21H2,1-6H3/t25-,26+,27-,28+,29-,32-/m0/s1
InChIKeyMOVMFSJLHODZTM-NMDZAHTOSA-N
XLogP7.05
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one 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,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one
CID 71523770
(1S,6S,7S,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-9-ol
CID 11761828
[(1R,2S,3R,5R)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane
CID 56963706
[(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane
CID 56963707
[(2R,3S,4R,5R)-5-azido-6-fluoro-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11802442
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate
CID 102355664
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide
CID 101343561
ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
CID 10697100

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The IUPAC name of (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one (CID 71479712) is (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one.
What is the SMILES notation for (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The canonical SMILES for (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one is COc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@]4(CC[C@H]3OCc3ccccc3)C[C@@H](N=[N+]=[N-])C(=O)N24)cc1.
What is the InChIKey of (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The InChIKey is MOVMFSJLHODZTM-NMDZAHTOSA-N. The full InChI is InChI=1S/C32H44N4O4Si/c1-31(2,3)41(5,6)40-29-25-19-32(17-16-28(25)39-21-23-10-8-7-9-11-23)20-26(34-35-33)30(37)36(32)27(29)18-22-12-14-24(38-4)15-13-22/h7-15,25-29H,16-21H2,1-6H3/t25-,26+,27-,28+,29-,32-/m0/s1.
What are the key properties of (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one has a molecular weight of 576.81 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one is sourced from PubChem (CID 71479712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).