[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate

C16H24N5O7PS — CID 155125330

IUPAC[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
SMILESCOc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OP(=O)(O)O
InChIInChI=1S/C16H24N5O7PS/c1-27-14-9-13-12(8-15(14)28-29(22,23)24)16(19-10-18-13)21-6-3-11(4-7-21)2-5-20-30(17,25)26/h8-11,20H,2-7H2,1H3,(H2,17,25,26)(H2,22,23,24)
InChIKeyCMGHTDFSIDRIRL-UHFFFAOYSA-N
MW461.44 g/mol
LogP0.51
Rot. Bonds8

About [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate

[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate (PubChem CID 155125330) has the molecular formula C16H24N5O7PS and a molecular weight of 461.44 g/mol. Its IUPAC name is [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
PubChem CID155125330
Molecular FormulaC16H24N5O7PS
Molecular Weight461.44 g/mol
Exact Mass461.11
IUPAC Name[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
SMILESCOc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OP(=O)(O)O
InChIInChI=1S/C16H24N5O7PS/c1-27-14-9-13-12(8-15(14)28-29(22,23)24)16(19-10-18-13)21-6-3-11(4-7-21)2-5-20-30(17,25)26/h8-11,20H,2-7H2,1H3,(H2,17,25,26)(H2,22,23,24)
InChIKeyCMGHTDFSIDRIRL-UHFFFAOYSA-N
XLogP0.51
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate?
The IUPAC name of [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate (CID 155125330) is [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate.
What is the SMILES notation for [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate?
The canonical SMILES for [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate is COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OP(=O)(O)O.
What is the InChIKey of [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate?
The InChIKey is CMGHTDFSIDRIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O7PS/c1-27-14-9-13-12(8-15(14)28-29(22,23)24)16(19-10-18-13)21-6-3-11(4-7-21)2-5-20-30(17,25)26/h8-11,20H,2-7H2,1H3,(H2,17,25,26)(H2,22,23,24).
What are the key properties of [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate?
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate has a molecular weight of 461.44 g/mol, XLogP of 0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate is sourced from PubChem (CID 155125330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).