N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine

C37H48N3O5P — CID 101073457

IUPACN-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(P(O[C@@H]2[C@H]3N=C(C)O[C@H]3O[C@@H]3COC(c4ccccc4)O[C@@H]23)c2ccc(CN(CC)CC)cc2)cc1
InChIInChI=1S/C37H48N3O5P/c1-6-39(7-2)23-27-15-19-30(20-16-27)46(31-21-17-28(18-22-31)24-40(8-3)9-4)45-35-33-37(42-26(5)38-33)43-32-25-41-36(44-34(32)35)29-13-11-10-12-14-29/h10-22,32-37H,6-9,23-25H2,1-5H3/t32-,33-,34-,35-,36?,37+/m1/s1
InChIKeyLXSCPFCDGOQRKN-RUPULIPWSA-N
MW645.78 g/mol
LogP5.76
Rot. Bonds13

About N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine

N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine (PubChem CID 101073457) has the molecular formula C37H48N3O5P and a molecular weight of 645.78 g/mol. Its IUPAC name is N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine
PubChem CID101073457
Molecular FormulaC37H48N3O5P
Molecular Weight645.78 g/mol
Exact Mass645.33
IUPAC NameN-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(P(O[C@@H]2[C@H]3N=C(C)O[C@H]3O[C@@H]3COC(c4ccccc4)O[C@@H]23)c2ccc(CN(CC)CC)cc2)cc1
InChIInChI=1S/C37H48N3O5P/c1-6-39(7-2)23-27-15-19-30(20-16-27)46(31-21-17-28(18-22-31)24-40(8-3)9-4)45-35-33-37(42-26(5)38-33)43-32-25-41-36(44-34(32)35)29-13-11-10-12-14-29/h10-22,32-37H,6-9,23-25H2,1-5H3/t32-,33-,34-,35-,36?,37+/m1/s1
InChIKeyLXSCPFCDGOQRKN-RUPULIPWSA-N
XLogP5.76
TPSA64.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine with MolForge

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Related Compounds

[(1R,3R,7R,8R,9R,11R)-5-(2-methylpropyl)-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy-diphenylphosphane
CID 11214503
(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene
CID 102039091
(1S,7S,9R)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
CID 51055799
(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
CID 40573607
[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate
CID 25242847
[(2R,4aR,6S,7R,8S,8aR)-7-bis(4-fluorophenyl)phosphanyloxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-bis(4-fluorophenyl)phosphane
CID 10557218
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 4094030
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine (CID 101073457) is N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc(P(O[C@@H]2[C@H]3N=C(C)O[C@H]3O[C@@H]3COC(c4ccccc4)O[C@@H]23)c2ccc(CN(CC)CC)cc2)cc1.
What is the InChIKey of N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine?
The InChIKey is LXSCPFCDGOQRKN-RUPULIPWSA-N. The full InChI is InChI=1S/C37H48N3O5P/c1-6-39(7-2)23-27-15-19-30(20-16-27)46(31-21-17-28(18-22-31)24-40(8-3)9-4)45-35-33-37(42-26(5)38-33)43-32-25-41-36(44-34(32)35)29-13-11-10-12-14-29/h10-22,32-37H,6-9,23-25H2,1-5H3/t32-,33-,34-,35-,36?,37+/m1/s1.
What are the key properties of N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine?
N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine has a molecular weight of 645.78 g/mol, XLogP of 5.76, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(diethylaminomethyl)phenyl]-[[(1R,3R,7R,8R,9R)-5-methyl-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl]oxy]phosphanyl]phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 101073457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).