3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid

C16H22N4O7 — CID 145257035

IUPAC3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C2(CCC=NO2)N(CCCO)C(=O)C12CCC=NO2
InChIInChI=1S/C16H22N4O7/c21-11-3-9-19-13(24)16(6-2-8-18-27-16)20(10-4-12(22)23)14(25)15(19)5-1-7-17-26-15/h7-8,21H,1-6,9-11H2,(H,22,23)
InChIKeyFUNBTPYKNPNMHP-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.50
Rot. Bonds6

About 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid

3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid (PubChem CID 145257035) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
PubChem CID145257035
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Name3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C2(CCC=NO2)N(CCCO)C(=O)C12CCC=NO2
InChIInChI=1S/C16H22N4O7/c21-11-3-9-19-13(24)16(6-2-8-18-27-16)20(10-4-12(22)23)14(25)15(19)5-1-7-17-26-15/h7-8,21H,1-6,9-11H2,(H,22,23)
InChIKeyFUNBTPYKNPNMHP-UHFFFAOYSA-N
XLogP-0.50
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[8-(2-Carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
CID 145257029
8,16-Bis(3-hydroxypropyl)-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145257031

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
The IUPAC name of 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid (CID 145257035) is 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid.
What is the SMILES notation for 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
The canonical SMILES for 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid is O=C(O)CCN1C(=O)C2(CCC=NO2)N(CCCO)C(=O)C12CCC=NO2.
What is the InChIKey of 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
The InChIKey is FUNBTPYKNPNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O7/c21-11-3-9-19-13(24)16(6-2-8-18-27-16)20(10-4-12(22)23)14(25)15(19)5-1-7-17-26-15/h7-8,21H,1-6,9-11H2,(H,22,23).
What are the key properties of 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid has a molecular weight of 382.37 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid is sourced from PubChem (CID 145257035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).