2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

C19H21N3O7 — CID 155433259

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIInChI=1S/C13H13N3.C6H8O7/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t8-,9+;
InChIKeyCRRNHPYRGHDVNQ-UFIFRZAQSA-N
MW403.39 g/mol
LogP0.56
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (PubChem CID 155433259) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
PubChem CID155433259
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIInChI=1S/C13H13N3.C6H8O7/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t8-,9+;
InChIKeyCRRNHPYRGHDVNQ-UFIFRZAQSA-N
XLogP0.56
TPSA169.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (CID 155433259) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The InChIKey is CRRNHPYRGHDVNQ-UFIFRZAQSA-N. The full InChI is InChI=1S/C13H13N3.C6H8O7/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t8-,9+;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene has a molecular weight of 403.39 g/mol, XLogP of 0.56, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 155433259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).