methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid

C18H26NO4P — CID 58600413

IUPACmethoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(P(=O)(O)OC)CC3
InChIInChI=1S/C18H26NO4P/c1-22-14-7-6-13-11-17-15-5-3-4-8-18(15,16(13)12-14)9-10-19(17)24(20,21)23-2/h6-7,12,15,17H,3-5,8-11H2,1-2H3,(H,20,21)/t15?,17-,18-/m1/s1
InChIKeyWZBJUDPTXPWRSR-HSFDIDPMSA-N
MW351.38 g/mol
LogP3.50
Rot. Bonds3

About methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid

methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid (PubChem CID 58600413) has the molecular formula C18H26NO4P and a molecular weight of 351.38 g/mol. Its IUPAC name is methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid.

Molecular Properties

Compound Namemethoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid
PubChem CID58600413
Molecular FormulaC18H26NO4P
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Namemethoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(P(=O)(O)OC)CC3
InChIInChI=1S/C18H26NO4P/c1-22-14-7-6-13-11-17-15-5-3-4-8-18(15,16(13)12-14)9-10-19(17)24(20,21)23-2/h6-7,12,15,17H,3-5,8-11H2,1-2H3,(H,20,21)/t15?,17-,18-/m1/s1
InChIKeyWZBJUDPTXPWRSR-HSFDIDPMSA-N
XLogP3.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R)-17-dimethoxyphosphoryl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 58600404
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
(E)-1-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]but-2-en-1-one
CID 21457321
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1R,9R,10R)-4-methoxy-17-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 10065431
(1S,9S)-4-(deuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 153492506
(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 25157990

Frequently Asked Questions

What is the IUPAC name of methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid?
The IUPAC name of methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid (CID 58600413) is methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid.
What is the SMILES notation for methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid?
The canonical SMILES for methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid is COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(P(=O)(O)OC)CC3.
What is the InChIKey of methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid?
The InChIKey is WZBJUDPTXPWRSR-HSFDIDPMSA-N. The full InChI is InChI=1S/C18H26NO4P/c1-22-14-7-6-13-11-17-15-5-3-4-8-18(15,16(13)12-14)9-10-19(17)24(20,21)23-2/h6-7,12,15,17H,3-5,8-11H2,1-2H3,(H,20,21)/t15?,17-,18-/m1/s1.
What are the key properties of methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid?
methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid has a molecular weight of 351.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid is sourced from PubChem (CID 58600413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).