but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one

C22H21N3O5 — CID 70089194

IUPACbut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one
SMILESCc1[nH]cnc1CN1CCc2ccc3ccccc3c2C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H17N3O.C4H4O4/c1-12-16(20-11-19-12)10-21-9-8-14-7-6-13-4-2-3-5-15(13)17(14)18(21)22;5-3(6)1-2-4(7)8/h2-7,11H,8-10H2,1H3,(H,19,20);1-2H,(H,5,6)(H,7,8)
InChIKeyKTTNUOBYYVVJHH-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.78
Rot. Bonds4

About but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one

but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one (PubChem CID 70089194) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one
PubChem CID70089194
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namebut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one
SMILESCc1[nH]cnc1CN1CCc2ccc3ccccc3c2C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H17N3O.C4H4O4/c1-12-16(20-11-19-12)10-21-9-8-14-7-6-13-4-2-3-5-15(13)17(14)18(21)22;5-3(6)1-2-4(7)8/h2-7,11H,8-10H2,1H3,(H,19,20);1-2H,(H,5,6)(H,7,8)
InChIKeyKTTNUOBYYVVJHH-UHFFFAOYSA-N
XLogP2.78
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.78
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

but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one
CID 70093245
(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one
CID 15616350
but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide
CID 70045700
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
CID 159884823
but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate
CID 70046275
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
CID 2099
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CID 67900366
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-6-phenylmethoxy-3,4-dihydropyrido[4,3-b]indol-1-one
CID 15712531
but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-2,3-dihydro-1H-carbazol-4-one
CID 67885839
but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70055679
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CID 70055807
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
CID 67900118

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one?
The IUPAC name of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one (CID 70089194) is but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one.
What is the SMILES notation for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one?
The canonical SMILES for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one is Cc1[nH]cnc1CN1CCc2ccc3ccccc3c2C1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one?
The InChIKey is KTTNUOBYYVVJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O.C4H4O4/c1-12-16(20-11-19-12)10-21-9-8-14-7-6-13-4-2-3-5-15(13)17(14)18(21)22;5-3(6)1-2-4(7)8/h2-7,11H,8-10H2,1H3,(H,19,20);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one?
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one has a molecular weight of 407.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one is sourced from PubChem (CID 70089194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).