[7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid

C16H30N4O6P2 — CID 102071640

IUPAC[7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid
SMILESCN1CCCN(CP(=O)(O)O)Cc2cccc(n2)CN(CP(=O)(O)O)CCC1
InChIInChI=1S/C16H30N4O6P2/c1-18-7-3-9-19(13-27(21,22)23)11-15-5-2-6-16(17-15)12-20(10-4-8-18)14-28(24,25)26/h2,5-6H,3-4,7-14H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyFMFMSFWKVNDRKU-UHFFFAOYSA-N
MW436.39 g/mol
LogP0.68
Rot. Bonds4

About [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid

[7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid (PubChem CID 102071640) has the molecular formula C16H30N4O6P2 and a molecular weight of 436.39 g/mol. Its IUPAC name is [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid.

Molecular Properties

Compound Name[7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid
PubChem CID102071640
Molecular FormulaC16H30N4O6P2
Molecular Weight436.39 g/mol
Exact Mass436.16
IUPAC Name[7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid
SMILESCN1CCCN(CP(=O)(O)O)Cc2cccc(n2)CN(CP(=O)(O)O)CCC1
InChIInChI=1S/C16H30N4O6P2/c1-18-7-3-9-19(13-27(21,22)23)11-15-5-2-6-16(17-15)12-20(10-4-8-18)14-28(24,25)26/h2,5-6H,3-4,7-14H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyFMFMSFWKVNDRKU-UHFFFAOYSA-N
XLogP0.68
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 59119738
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CID 54971146
10-methyl-10,16,17-triazatricyclo[10.3.1.14,8]heptadeca-1(16),4(17),5,7,12,14-hexaene
CID 167345618
2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)
CID 46241613
9-methyl-3,6,9,12,15,21-hexazatetracyclo[15.3.1.13,6.112,15]tricosa-1(21),4,13,17,19-pentaene
CID 177497845
8-butyl-16-methyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(21),2,4,6(24),10,12,14(23),18(22),19-nonaene
CID 177147770
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
CID 146978784
N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 177196150
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate
CID 15305114
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894

Frequently Asked Questions

What is the IUPAC name of [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid?
The IUPAC name of [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid (CID 102071640) is [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid.
What is the SMILES notation for [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid?
The canonical SMILES for [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid is CN1CCCN(CP(=O)(O)O)Cc2cccc(n2)CN(CP(=O)(O)O)CCC1.
What is the InChIKey of [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid?
The InChIKey is FMFMSFWKVNDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6P2/c1-18-7-3-9-19(13-27(21,22)23)11-15-5-2-6-16(17-15)12-20(10-4-8-18)14-28(24,25)26/h2,5-6H,3-4,7-14H2,1H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid?
[7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid has a molecular weight of 436.39 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-11-(phosphonomethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-3-yl]methylphosphonic acid is sourced from PubChem (CID 102071640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).