(5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid

C19H22N2O4 — CID 70274216

IUPAC(5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid
SMILESC1=NC[C@H](CC2[C@H]3CCc4ccccc4[C@@H]23)N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-2-4-12-10(3-1)5-6-13-14(15(12)13)7-11-8-16-9-17-11;5-3(6)1-2-4(7)8/h1-4,9,11,13-15H,5-8H2,(H,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,13+,14?,15+;/m0./s1
InChIKeyNGUVTJVYXPICNG-QHHMWEKLSA-N
MW342.40 g/mol
LogP2.06
Rot. Bonds4

About (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid

(5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid (PubChem CID 70274216) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid
PubChem CID70274216
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid
SMILESC1=NC[C@H](CC2[C@H]3CCc4ccccc4[C@@H]23)N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-2-4-12-10(3-1)5-6-13-14(15(12)13)7-11-8-16-9-17-11;5-3(6)1-2-4(7)8/h1-4,9,11,13-15H,5-8H2,(H,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,13+,14?,15+;/m0./s1
InChIKeyNGUVTJVYXPICNG-QHHMWEKLSA-N
XLogP2.06
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid?
The IUPAC name of (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid (CID 70274216) is (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid.
What is the SMILES notation for (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid?
The canonical SMILES for (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid is C1=NC[C@H](CC2[C@H]3CCc4ccccc4[C@@H]23)N1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid?
The InChIKey is NGUVTJVYXPICNG-QHHMWEKLSA-N. The full InChI is InChI=1S/C15H18N2.C4H4O4/c1-2-4-12-10(3-1)5-6-13-14(15(12)13)7-11-8-16-9-17-11;5-3(6)1-2-4(7)8/h1-4,9,11,13-15H,5-8H2,(H,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,13+,14?,15+;/m0./s1.
What are the key properties of (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid?
(5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid has a molecular weight of 342.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid is sourced from PubChem (CID 70274216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).