(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C15H21N3O4 — CID 59047130

IUPAC(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cncn1C[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H21N3O4/c19-14(20)12-4-11-3-9(1-2-10(11)5-17-12)7-18-8-16-6-13(18)15(21)22/h6,8-12,17H,1-5,7H2,(H,19,20)(H,21,22)/t9-,10-,11+,12-/m0/s1
InChIKeyMDAHEIOMJUMHBU-YFKTTZPYSA-N
MW307.35 g/mol
LogP1.06
Rot. Bonds4

About (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 59047130) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID59047130
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cncn1C[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H21N3O4/c19-14(20)12-4-11-3-9(1-2-10(11)5-17-12)7-18-8-16-6-13(18)15(21)22/h6,8-12,17H,1-5,7H2,(H,19,20)(H,21,22)/t9-,10-,11+,12-/m0/s1
InChIKeyMDAHEIOMJUMHBU-YFKTTZPYSA-N
XLogP1.06
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid
CID 20594316
[(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,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
(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59985553

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (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) is (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)c1cncn1C[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is MDAHEIOMJUMHBU-YFKTTZPYSA-N. The full InChI is InChI=1S/C15H21N3O4/c19-14(20)12-4-11-3-9(1-2-10(11)5-17-12)7-18-8-16-6-13(18)15(21)22/h6,8-12,17H,1-5,7H2,(H,19,20)(H,21,22)/t9-,10-,11+,12-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 59047130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).