(4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one

C52H70N6O5Si2 — CID 10677234

IUPAC(4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one
SMILESC[Si](C)(C)CCOCn1ncc2cc(CN3C(=O)N(Cc4ccc5c(cnn5COCC[Si](C)(C)C)c4)[C@H](Cc4ccccc4)[C@H](OC4CCCCO4)[C@H]3CCc3ccccc3)ccc21
InChIInChI=1S/C52H70N6O5Si2/c1-64(2,3)29-27-60-38-57-46-23-21-42(31-44(46)34-53-57)36-55-48(25-20-40-15-9-7-10-16-40)51(63-50-19-13-14-26-62-50)49(33-41-17-11-8-12-18-41)56(52(55)59)37-43-22-24-47-45(32-43)35-54-58(47)39-61-28-30-65(4,5)6/h7-12,15-18,21-24,31-32,34-35,48-51H,13-14,19-20,25-30,33,36-39H2,1-6H3/t48-,49-,50?,51-/m1/s1
InChIKeyJWQAMDSIPHWPAK-VFRKINNMSA-N
MW915.34 g/mol
LogP10.97
Rot. Bonds21

About (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one

(4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one (PubChem CID 10677234) has the molecular formula C52H70N6O5Si2 and a molecular weight of 915.34 g/mol. Its IUPAC name is (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one
PubChem CID10677234
Molecular FormulaC52H70N6O5Si2
Molecular Weight915.34 g/mol
Exact Mass914.49
IUPAC Name(4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one
SMILESC[Si](C)(C)CCOCn1ncc2cc(CN3C(=O)N(Cc4ccc5c(cnn5COCC[Si](C)(C)C)c4)[C@H](Cc4ccccc4)[C@H](OC4CCCCO4)[C@H]3CCc3ccccc3)ccc21
InChIInChI=1S/C52H70N6O5Si2/c1-64(2,3)29-27-60-38-57-46-23-21-42(31-44(46)34-53-57)36-55-48(25-20-40-15-9-7-10-16-40)51(63-50-19-13-14-26-62-50)49(33-41-17-11-8-12-18-41)56(52(55)59)37-43-22-24-47-45(32-43)35-54-58(47)39-61-28-30-65(4,5)6/h7-12,15-18,21-24,31-32,34-35,48-51H,13-14,19-20,25-30,33,36-39H2,1-6H3/t48-,49-,50?,51-/m1/s1
InChIKeyJWQAMDSIPHWPAK-VFRKINNMSA-N
XLogP10.97
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.34
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one with MolForge

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Related Compounds

(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
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
(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
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10795877
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10724419
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10700815
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10723907
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10556399
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10651987
trimethyl-[2-[(6-phenylindazol-1-yl)methoxy]ethyl]silane
CID 141183525
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10818684
trimethyl-[2-[[5-[2-(trifluoromethyl)phenyl]indazol-1-yl]methoxy]ethyl]silane
CID 69472978

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one (CID 10677234) is (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one is C[Si](C)(C)CCOCn1ncc2cc(CN3C(=O)N(Cc4ccc5c(cnn5COCC[Si](C)(C)C)c4)[C@H](Cc4ccccc4)[C@H](OC4CCCCO4)[C@H]3CCc3ccccc3)ccc21.
What is the InChIKey of (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one?
The InChIKey is JWQAMDSIPHWPAK-VFRKINNMSA-N. The full InChI is InChI=1S/C52H70N6O5Si2/c1-64(2,3)29-27-60-38-57-46-23-21-42(31-44(46)34-53-57)36-55-48(25-20-40-15-9-7-10-16-40)51(63-50-19-13-14-26-62-50)49(33-41-17-11-8-12-18-41)56(52(55)59)37-43-22-24-47-45(32-43)35-54-58(47)39-61-28-30-65(4,5)6/h7-12,15-18,21-24,31-32,34-35,48-51H,13-14,19-20,25-30,33,36-39H2,1-6H3/t48-,49-,50?,51-/m1/s1.
What are the key properties of (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one?
(4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one has a molecular weight of 915.34 g/mol, XLogP of 10.97, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-benzyl-5-(oxan-2-yloxy)-6-(2-phenylethyl)-1,3-bis[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 10677234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).