(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole

C22H23N5O4 — CID 162339514

IUPAC(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole
SMILESCN1C[C@@H]2CN(c3ccc(-c4c[nH]c5ccccc45)nn3)C[C@@H]21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19N5.C4H4O4/c1-22-9-12-10-23(11-17(12)22)18-7-6-16(20-21-18)14-8-19-15-5-3-2-4-13(14)15;5-3(6)1-2-4(7)8/h2-8,12,17,19H,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,17+;/m1./s1
InChIKeyDTXKAZBITYXMCG-AIMKETPSSA-N
MW421.46 g/mol
LogP2.09
Rot. Bonds4

About (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole

(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole (PubChem CID 162339514) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole
PubChem CID162339514
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole
SMILESCN1C[C@@H]2CN(c3ccc(-c4c[nH]c5ccccc45)nn3)C[C@@H]21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19N5.C4H4O4/c1-22-9-12-10-23(11-17(12)22)18-7-6-16(20-21-18)14-8-19-15-5-3-2-4-13(14)15;5-3(6)1-2-4(7)8/h2-8,12,17,19H,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,17+;/m1./s1
InChIKeyDTXKAZBITYXMCG-AIMKETPSSA-N
XLogP2.09
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole with MolForge

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Related Compounds

4-[6-[(1S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole
CID 123362451
3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid
CID 67070112
3-[6-(2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-1H-indole
CID 66846763
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 86597317
(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
CID 159203340
N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid
CID 67162694
6-(1H-indol-3-yl)-1,2,4-triazine-3-carboxylic acid
CID 82388103
6-(3,4,5-trimethylpiperazin-1-yl)pyridazine-3-carboxylic acid
CID 114537374
4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane
CID 87292824
6-[4-(1H-indol-3-yl)piperidin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313623
(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 157107561
4-[5-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 42610313

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole?
The IUPAC name of (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole (CID 162339514) is (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole?
The canonical SMILES for (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole is CN1C[C@@H]2CN(c3ccc(-c4c[nH]c5ccccc45)nn3)C[C@@H]21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole?
The InChIKey is DTXKAZBITYXMCG-AIMKETPSSA-N. The full InChI is InChI=1S/C18H19N5.C4H4O4/c1-22-9-12-10-23(11-17(12)22)18-7-6-16(20-21-18)14-8-19-15-5-3-2-4-13(14)15;5-3(6)1-2-4(7)8/h2-8,12,17,19H,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,17+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole?
(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole has a molecular weight of 421.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole is sourced from PubChem (CID 162339514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).