3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C52H53N2O7P — CID 11125754

IUPAC3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@@]23CO[C@@H]([C@H](c4ccc5ccc6cccc7ccc4c5c67)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H53N2O7P/c1-34(2)54(35(3)4)62(59-31-11-30-53)61-50-49-48(45-29-19-38-17-16-36-12-10-13-37-18-28-44(45)47(38)46(36)37)60-51(50,32-57-49)33-58-52(39-14-8-7-9-15-39,40-20-24-42(55-5)25-21-40)41-22-26-43(56-6)27-23-41/h7-10,12-29,34-35,48-50H,11,31-33H2,1-6H3/t48-,49-,50-,51+,62?/m0/s1
InChIKeyZBLGMVWCGYVLGS-DKPZZTPESA-N
MW848.98 g/mol
LogP11.48
Rot. Bonds17

About 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 11125754) has the molecular formula C52H53N2O7P and a molecular weight of 848.98 g/mol. Its IUPAC name is 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID11125754
Molecular FormulaC52H53N2O7P
Molecular Weight848.98 g/mol
Exact Mass848.36
IUPAC Name3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@@]23CO[C@@H]([C@H](c4ccc5ccc6cccc7ccc4c5c67)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H53N2O7P/c1-34(2)54(35(3)4)62(59-31-11-30-53)61-50-49-48(45-29-19-38-17-16-36-12-10-13-37-18-28-44(45)47(38)46(36)37)60-51(50,32-57-49)33-58-52(39-14-8-7-9-15-39,40-20-24-42(55-5)25-21-40)41-22-26-43(56-6)27-23-41/h7-10,12-29,34-35,48-50H,11,31-33H2,1-6H3/t48-,49-,50-,51+,62?/m0/s1
InChIKeyZBLGMVWCGYVLGS-DKPZZTPESA-N
XLogP11.48
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.98
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene
CID 91223058
3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 66603076
3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 168510699
9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
CID 11564204
N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide
CID 11262847
N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 69029784
N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 11400448
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574
3-[[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170213639
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25137269
3-[[(1S,3R,4R,5S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-5-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25157950
3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25157347

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 11125754) is 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](c4ccc5ccc6cccc7ccc4c5c67)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is ZBLGMVWCGYVLGS-DKPZZTPESA-N. The full InChI is InChI=1S/C52H53N2O7P/c1-34(2)54(35(3)4)62(59-31-11-30-53)61-50-49-48(45-29-19-38-17-16-36-12-10-13-37-18-28-44(45)47(38)46(36)37)60-51(50,32-57-49)33-58-52(39-14-8-7-9-15-39,40-20-24-42(55-5)25-21-40)41-22-26-43(56-6)27-23-41/h7-10,12-29,34-35,48-50H,11,31-33H2,1-6H3/t48-,49-,50-,51+,62?/m0/s1.
What are the key properties of 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 848.98 g/mol, XLogP of 11.48, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 11125754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).