benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate

C39H49N5O7P2 — CID 134350044

IUPACbenzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOP(C)(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCNCCN(Cc3cc(C(=O)OCc4ccccc4)cc(P(C)(C)=O)n3)CC2)n1
InChIInChI=1S/C39H49N5O7P2/c1-5-51-53(4,48)37-25-33(39(46)50-29-31-14-10-7-11-15-31)23-35(42-37)27-44-19-17-40-16-18-43(20-21-44)26-34-22-32(24-36(41-34)52(2,3)47)38(45)49-28-30-12-8-6-9-13-30/h6-15,22-25,40H,5,16-21,26-29H2,1-4H3
InChIKeyQSOJVAWSVYEUAK-UHFFFAOYSA-N
MW761.80 g/mol
LogP4.92
Rot. Bonds14

About benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate

benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 134350044) has the molecular formula C39H49N5O7P2 and a molecular weight of 761.80 g/mol. Its IUPAC name is benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate
PubChem CID134350044
Molecular FormulaC39H49N5O7P2
Molecular Weight761.80 g/mol
Exact Mass761.31
IUPAC Namebenzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOP(C)(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCNCCN(Cc3cc(C(=O)OCc4ccccc4)cc(P(C)(C)=O)n3)CC2)n1
InChIInChI=1S/C39H49N5O7P2/c1-5-51-53(4,48)37-25-33(39(46)50-29-31-14-10-7-11-15-31)23-35(42-37)27-44-19-17-40-16-18-43(20-21-44)26-34-22-32(24-36(41-34)52(2,3)47)38(45)49-28-30-12-8-6-9-13-30/h6-15,22-25,40H,5,16-21,26-29H2,1-4H3
InChIKeyQSOJVAWSVYEUAK-UHFFFAOYSA-N
XLogP4.92
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
CID 134350039
2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175046881
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
benzyl 3-amino-4-piperazin-1-ylbenzoate
CID 174469853
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 3,5-dimethylbenzoate
CID 54359872
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate
CID 159262407
(4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane
CID 161192797
benzyl benzoate
CID 2345
benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
CID 155701289

Frequently Asked Questions

What is the IUPAC name of benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate (CID 134350044) is benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate is CCOP(C)(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCNCCN(Cc3cc(C(=O)OCc4ccccc4)cc(P(C)(C)=O)n3)CC2)n1.
What is the InChIKey of benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is QSOJVAWSVYEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O7P2/c1-5-51-53(4,48)37-25-33(39(46)50-29-31-14-10-7-11-15-31)23-35(42-37)27-44-19-17-40-16-18-43(20-21-44)26-34-22-32(24-36(41-34)52(2,3)47)38(45)49-28-30-12-8-6-9-13-30/h6-15,22-25,40H,5,16-21,26-29H2,1-4H3.
What are the key properties of benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate?
benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 761.80 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 134350044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).