1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid

C16H21N3O6 — CID 20594316

IUPAC1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(CC2CCC3CNC(C(=O)O)CC3C2)c1C(=O)O
InChIInChI=1S/C16H21N3O6/c20-14(21)11-4-10-3-8(1-2-9(10)5-17-11)6-19-7-18-12(15(22)23)13(19)16(24)25/h7-11,17H,1-6H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyPGJURWLDCSPCNR-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.76
Rot. Bonds5

About 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid

1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid (PubChem CID 20594316) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid
PubChem CID20594316
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(CC2CCC3CNC(C(=O)O)CC3C2)c1C(=O)O
InChIInChI=1S/C16H21N3O6/c20-14(21)11-4-10-3-8(1-2-9(10)5-17-11)6-19-7-18-12(15(22)23)13(19)16(24)25/h7-11,17H,1-6H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyPGJURWLDCSPCNR-UHFFFAOYSA-N
XLogP0.76
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59047130
[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
CID 67588360
(3S,4aR,6S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 162548477
6-[[2-carboxy-4-(5-phenyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22570650
(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 68766849
6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 20759058
6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22570647
(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59985556
(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238234
(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238236
(3R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70087919
(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 142152174

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid (CID 20594316) is 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid is O=C(O)c1ncn(CC2CCC3CNC(C(=O)O)CC3C2)c1C(=O)O.
What is the InChIKey of 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid?
The InChIKey is PGJURWLDCSPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c20-14(21)11-4-10-3-8(1-2-9(10)5-17-11)6-19-7-18-12(15(22)23)13(19)16(24)25/h7-11,17H,1-6H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid?
1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 20594316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).