6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

C29H24Cl4N4O5 — CID 131726593

IUPAC6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
SMILESC[C@@]1(O)[C@H](OCc2ccc(Cl)cc2Cl)[C@@H](COCc2ccc(Cl)cc2Cl)O[C@H]1n1cc2ccc3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C29H24Cl4N4O5/c1-29(39)26(41-13-17-3-6-19(31)9-22(17)33)24(14-40-12-16-2-5-18(30)8-21(16)32)42-28(29)37-11-15-4-7-20-25(15)23(36-37)10-34-35-27(20)38/h2-11,24,26,28,39H,12-14H2,1H3,(H,35,38)/t24-,26-,28-,29-/m1/s1
InChIKeyGVFHPIQKLDFTFI-BRLXWGKWSA-N
MW650.35 g/mol
LogP6.34
Rot. Bonds8

About 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (PubChem CID 131726593) has the molecular formula C29H24Cl4N4O5 and a molecular weight of 650.35 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.

Molecular Properties

Compound Name6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
PubChem CID131726593
Molecular FormulaC29H24Cl4N4O5
Molecular Weight650.35 g/mol
Exact Mass648.05
IUPAC Name6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
SMILESC[C@@]1(O)[C@H](OCc2ccc(Cl)cc2Cl)[C@@H](COCc2ccc(Cl)cc2Cl)O[C@H]1n1cc2ccc3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C29H24Cl4N4O5/c1-29(39)26(41-13-17-3-6-19(31)9-22(17)33)24(14-40-12-16-2-5-18(30)8-21(16)32)42-28(29)37-11-15-4-7-20-25(15)23(36-37)10-34-35-27(20)38/h2-11,24,26,28,39H,12-14H2,1H3,(H,35,38)/t24-,26-,28-,29-/m1/s1
InChIKeyGVFHPIQKLDFTFI-BRLXWGKWSA-N
XLogP6.34
TPSA111.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.35
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one with MolForge

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Related Compounds

(3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol
CID 135061798
2-amino-3-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methoxy-3-methyloxolan-2-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 18448992
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol
CID 140510422
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140510452
2-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyloxolan-3-ol
CID 90882234
2-[4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-3-phenylmethoxyoxolan-2-yl]acetonitrile
CID 66636103
(2R,3R,4R,5S)-3,4-bis[(2,4-dichlorophenyl)methoxy]-2-[(2,4-dichlorophenyl)methoxymethyl]-5-methoxyoxolane;(2S,3S,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-methoxy-3-methyloxolan-3-ol;(2S,3R,4S,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-methoxyoxolan-3-ol;(2S,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-methoxyoxolan-3-one;(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(2S,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 157096899
2,4-dichloro-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methyl-2-phenylmethoxyoxolan-3-ol
CID 142670951
(2S)-2-[(2,4-dichlorophenyl)methoxymethyl]piperidine
CID 35754068
(2S,5S)-2-[(2,4-dichlorophenyl)methoxymethyl]-5-methyloxolane
CID 130474408
3-[(2,4-dichlorophenyl)methyl]-5H-pyrazolo[4,5-d]triazin-4-one
CID 137092226
tert-butyl-[(2,4-dichlorophenyl)methoxy]-dimethylsilane
CID 91737025

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The IUPAC name of 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (CID 131726593) is 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.
What is the SMILES notation for 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The canonical SMILES for 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is C[C@@]1(O)[C@H](OCc2ccc(Cl)cc2Cl)[C@@H](COCc2ccc(Cl)cc2Cl)O[C@H]1n1cc2ccc3c(=O)[nH]ncc(n1)c23.
What is the InChIKey of 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The InChIKey is GVFHPIQKLDFTFI-BRLXWGKWSA-N. The full InChI is InChI=1S/C29H24Cl4N4O5/c1-29(39)26(41-13-17-3-6-19(31)9-22(17)33)24(14-40-12-16-2-5-18(30)8-21(16)32)42-28(29)37-11-15-4-7-20-25(15)23(36-37)10-34-35-27(20)38/h2-11,24,26,28,39H,12-14H2,1H3,(H,35,38)/t24-,26-,28-,29-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one has a molecular weight of 650.35 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is sourced from PubChem (CID 131726593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).