5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C19H21N3O3 — CID 167863301

IUPAC5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)NC2CCCc3c(C(=O)O)cccc32)N=N1
InChIInChI=1S/C19H21N3O3/c1-2-3-11-19(21-22-19)12-10-17(23)20-16-9-5-6-13-14(16)7-4-8-15(13)18(24)25/h1,4,7-8,16H,3,5-6,9-12H2,(H,20,23)(H,24,25)
InChIKeyVQDLAEORHYABAD-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.23
Rot. Bonds7

About 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 167863301) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID167863301
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)NC2CCCc3c(C(=O)O)cccc32)N=N1
InChIInChI=1S/C19H21N3O3/c1-2-3-11-19(21-22-19)12-10-17(23)20-16-9-5-6-13-14(16)7-4-8-15(13)18(24)25/h1,4,7-8,16H,3,5-6,9-12H2,(H,20,23)(H,24,25)
InChIKeyVQDLAEORHYABAD-UHFFFAOYSA-N
XLogP3.23
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(ethylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105474285
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
3-chloro-N-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 10611920
5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105458622
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 10764762
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]propanamide
CID 167894612
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154773537
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
CID 166430204
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
CID 166430212

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 167863301) is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is C#CCCC1(CCC(=O)NC2CCCc3c(C(=O)O)cccc32)N=N1.
What is the InChIKey of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is VQDLAEORHYABAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-3-11-19(21-22-19)12-10-17(23)20-16-9-5-6-13-14(16)7-4-8-15(13)18(24)25/h1,4,7-8,16H,3,5-6,9-12H2,(H,20,23)(H,24,25).
What are the key properties of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 167863301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).