[[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C15H18N2O7P2 — CID 70691191

IUPAC[[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)(O)O
InChIInChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyQCLQOQRSHDMFKS-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.34
Rot. Bonds7

About [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 70691191) has the molecular formula C15H18N2O7P2 and a molecular weight of 400.26 g/mol. Its IUPAC name is [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID70691191
Molecular FormulaC15H18N2O7P2
Molecular Weight400.26 g/mol
Exact Mass400.06
IUPAC Name[[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)(O)O
InChIInChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyQCLQOQRSHDMFKS-UHFFFAOYSA-N
XLogP2.34
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 70691191) is [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)(O)O.
What is the InChIKey of [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is QCLQOQRSHDMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 400.26 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-(4-cyclopropyloxyphenyl)-3-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 70691191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).