(E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide

C22H22ClN5O — CID 10409144

IUPAC(E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide
SMILESCN1C[C@H](/C=C/C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H22ClN5O/c1-28-12-13(5-8-21(29)25-20-7-6-19(23)26-27-20)9-16-15-3-2-4-17-22(15)14(11-24-17)10-18(16)28/h2-8,11,13,16,18,24H,9-10,12H2,1H3,(H,25,27,29)/b8-5+/t13-,16-,18-/m1/s1
InChIKeyBAGIQCFEHQXOGH-MDGJJVPTSA-N
MW407.91 g/mol
LogP3.77
Rot. Bonds3

About (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide

(E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide (PubChem CID 10409144) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide
PubChem CID10409144
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name(E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide
SMILESCN1C[C@H](/C=C/C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H22ClN5O/c1-28-12-13(5-8-21(29)25-20-7-6-19(23)26-27-20)9-16-15-3-2-4-17-22(15)14(11-24-17)10-18(16)28/h2-8,11,13,16,18,24H,9-10,12H2,1H3,(H,25,27,29)/b8-5+/t13-,16-,18-/m1/s1
InChIKeyBAGIQCFEHQXOGH-MDGJJVPTSA-N
XLogP3.77
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide
CID 10765259
2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)acetamide
CID 10572806
2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide
CID 54265064
(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 56613136
(6aR,10aR)-7-methyl-N-(6-pyrrol-1-ylpyridazin-3-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485505
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
CID 6446086
2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
CID 57264883
(6aR,9S)-N,N-diethyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12917894
3-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 57130390

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide (CID 10409144) is (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide is CN1C[C@H](/C=C/C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide?
The InChIKey is BAGIQCFEHQXOGH-MDGJJVPTSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-28-12-13(5-8-21(29)25-20-7-6-19(23)26-27-20)9-16-15-3-2-4-17-22(15)14(11-24-17)10-18(16)28/h2-8,11,13,16,18,24H,9-10,12H2,1H3,(H,25,27,29)/b8-5+/t13-,16-,18-/m1/s1.
What are the key properties of (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide?
(E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide has a molecular weight of 407.91 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide is sourced from PubChem (CID 10409144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).