5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one

C21H23ClN6O2 — CID 88757197

IUPAC5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C21H23ClN6O2/c1-30-17-10-14(28-8-7-27-6-2-3-15(27)12-28)4-5-16(17)24-20-19-13(9-18(22)25-20)11-23-26-21(19)29/h4-5,9-11,15H,2-3,6-8,12H2,1H3,(H,24,25)(H,26,29)
InChIKeyBBYVDRVSNWCJIS-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.01
Rot. Bonds4

About 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one

5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 88757197) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID88757197
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C21H23ClN6O2/c1-30-17-10-14(28-8-7-27-6-2-3-15(27)12-28)4-5-16(17)24-20-19-13(9-18(22)25-20)11-23-26-21(19)29/h4-5,9-11,15H,2-3,6-8,12H2,1H3,(H,24,25)(H,26,29)
InChIKeyBBYVDRVSNWCJIS-UHFFFAOYSA-N
XLogP3.01
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one with MolForge

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Related Compounds

7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 90187849
7-chloro-5-(2-methoxyanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 88756925
7-(2-chlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054424
tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 90188013
7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59053450
7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054009
7-(2-chloro-6-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59053641
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510
2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one
CID 59053891
3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 170680751
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 90187468

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one (CID 88757197) is 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one is COc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(Cl)cc2cn[nH]c(=O)c12.
What is the InChIKey of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is BBYVDRVSNWCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-30-17-10-14(28-8-7-27-6-2-3-15(27)12-28)4-5-16(17)24-20-19-13(9-18(22)25-20)11-23-26-21(19)29/h4-5,9-11,15H,2-3,6-8,12H2,1H3,(H,24,25)(H,26,29).
What are the key properties of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one?
5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 426.91 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 88757197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).