2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

C23H30N4O9 — CID 118747348

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESCOc1cc2c(cc1CN1CCn3c(CO)nnc3C1)CCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H22N4O2.C6H8O7/c1-23-15-8-13-4-2-3-12(13)7-14(15)9-20-5-6-21-16(10-20)18-19-17(21)11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,22H,2-6,9-11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHEBOPDULAXUTOO-UHFFFAOYSA-N
MW506.51 g/mol
LogP0.04
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (PubChem CID 118747348) has the molecular formula C23H30N4O9 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
PubChem CID118747348
Molecular FormulaC23H30N4O9
Molecular Weight506.51 g/mol
Exact Mass506.20
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESCOc1cc2c(cc1CN1CCn3c(CO)nnc3C1)CCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H22N4O2.C6H8O7/c1-23-15-8-13-4-2-3-12(13)7-14(15)9-20-5-6-21-16(10-20)18-19-17(21)11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,22H,2-6,9-11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHEBOPDULAXUTOO-UHFFFAOYSA-N
XLogP0.04
TPSA195.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (CID 118747348) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is COc1cc2c(cc1CN1CCn3c(CO)nnc3C1)CCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The InChIKey is HEBOPDULAXUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C6H8O7/c1-23-15-8-13-4-2-3-12(13)7-14(15)9-20-5-6-21-16(10-20)18-19-17(21)11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,22H,2-6,9-11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol has a molecular weight of 506.51 g/mol, XLogP of 0.04, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is sourced from PubChem (CID 118747348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).