(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone

C21H23N3O5 — CID 18985205

IUPAC(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
SMILESO=C(C1CCc2nc[nH]c2C1)N1CCCc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19N3O.C4H4O4/c21-17(13-7-8-14-15(10-13)19-11-18-14)20-9-3-5-12-4-1-2-6-16(12)20;5-3(6)1-2-4(7)8/h1-2,4,6,11,13H,3,5,7-10H2,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPXTXFUNXTHALJM-WLHGVMLRSA-N
MW397.43 g/mol
LogP2.21
Rot. Bonds3

About (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone

(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone (PubChem CID 18985205) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
PubChem CID18985205
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
SMILESO=C(C1CCc2nc[nH]c2C1)N1CCCc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19N3O.C4H4O4/c21-17(13-7-8-14-15(10-13)19-11-18-14)20-9-3-5-12-4-1-2-6-16(12)20;5-3(6)1-2-4(7)8/h1-2,4,6,11,13H,3,5,7-10H2,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPXTXFUNXTHALJM-WLHGVMLRSA-N
XLogP2.21
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.21
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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Related Compounds

(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
CID 162323456
morpholin-4-yl-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
CID 100660021
3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348
N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid
CID 70055740
(1S,5S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 98294897
4,5,6,7-tetrahydro-3H-benzimidazol-5-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 91628368
[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 100661710
but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
CID 67758827
2-[3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11545544
3,4-dihydro-2H-quinolin-1-yl(oxan-3-yl)methanone
CID 71879683
1-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 113006333
3,4-dihydro-2H-quinolin-1-yl-(1,1-dioxothian-3-yl)methanone
CID 110857121

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The IUPAC name of (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone (CID 18985205) is (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone is O=C(C1CCc2nc[nH]c2C1)N1CCCc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The InChIKey is PXTXFUNXTHALJM-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H19N3O.C4H4O4/c21-17(13-7-8-14-15(10-13)19-11-18-14)20-9-3-5-12-4-1-2-6-16(12)20;5-3(6)1-2-4(7)8/h1-2,4,6,11,13H,3,5,7-10H2,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone has a molecular weight of 397.43 g/mol, XLogP of 2.21, 3 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;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 18985205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).