(E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline

C18H21N3O4 — CID 68783579

IUPAC(E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline
SMILESCC(c1cnc[nH]1)c1ccnc2c1CCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17N3.C4H4O4/c1-10(14-8-15-9-17-14)11-6-7-16-13-5-3-2-4-12(11)13;5-3(6)1-2-4(7)8/h6-10H,2-5H2,1H3,(H,15,17);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHQSOBMDEMJJTSN-WLHGVMLRSA-N
MW343.38 g/mol
LogP2.55
Rot. Bonds4

About (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline

(E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 68783579) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline
PubChem CID68783579
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline
SMILESCC(c1cnc[nH]1)c1ccnc2c1CCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17N3.C4H4O4/c1-10(14-8-15-9-17-14)11-6-7-16-13-5-3-2-4-12(11)13;5-3(6)1-2-4(7)8/h6-10H,2-5H2,1H3,(H,15,17);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHQSOBMDEMJJTSN-WLHGVMLRSA-N
XLogP2.55
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.55
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 (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline?
The IUPAC name of (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline (CID 68783579) is (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline is CC(c1cnc[nH]1)c1ccnc2c1CCCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline?
The InChIKey is HQSOBMDEMJJTSN-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H17N3.C4H4O4/c1-10(14-8-15-9-17-14)11-6-7-16-13-5-3-2-4-12(11)13;5-3(6)1-2-4(7)8/h6-10H,2-5H2,1H3,(H,15,17);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline?
(E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 343.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 68783579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).