6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C18H31N3O4 — CID 142812314

IUPAC6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESC=C(CN(CC)CC1CCC2CNC(C(=O)O)CC2C1)ONC(C)=O
InChIInChI=1S/C18H31N3O4/c1-4-21(10-12(2)25-20-13(3)22)11-14-5-6-15-9-19-17(18(23)24)8-16(15)7-14/h14-17,19H,2,4-11H2,1,3H3,(H,20,22)(H,23,24)
InChIKeyHQJXEIKYEJGRMH-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.37
Rot. Bonds8

About 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 142812314) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID142812314
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESC=C(CN(CC)CC1CCC2CNC(C(=O)O)CC2C1)ONC(C)=O
InChIInChI=1S/C18H31N3O4/c1-4-21(10-12(2)25-20-13(3)22)11-14-5-6-15-9-19-17(18(23)24)8-16(15)7-14/h14-17,19H,2,4-11H2,1,3H3,(H,20,22)(H,23,24)
InChIKeyHQJXEIKYEJGRMH-UHFFFAOYSA-N
XLogP1.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
CID 67588360
(4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 142152132
(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
(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
CID 14877989
(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238234
(3R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70087919
3-(diethylaminomethyl)cyclopentane-1-carboxylic acid
CID 83819168
(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride
CID 70010456
(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
6-[[(2,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70009894
(8aR)-6-[[(2,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70009892
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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 142812314) is 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is C=C(CN(CC)CC1CCC2CNC(C(=O)O)CC2C1)ONC(C)=O.
What is the InChIKey of 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is HQJXEIKYEJGRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-4-21(10-12(2)25-20-13(3)22)11-14-5-6-15-9-19-17(18(23)24)8-16(15)7-14/h14-17,19H,2,4-11H2,1,3H3,(H,20,22)(H,23,24).
What are the key properties of 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 142812314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).