(4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one

C20H25N5O4 — CID 51592580

IUPAC(4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Cn1nc(-c2ccco2)cc(N)c1=O
InChIInChI=1S/C20H25N5O4/c1-20(2)19(28)22-13-6-3-4-7-15(13)25(20)17(26)11-24-18(27)12(21)10-14(23-24)16-8-5-9-29-16/h5,8-10,13,15H,3-4,6-7,11,21H2,1-2H3,(H,22,28)/t13-,15+/m1/s1
InChIKeyYQLVCIBQYNACIU-HIFRSBDPSA-N
MW399.45 g/mol
LogP1.13
Rot. Bonds3

About (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one

(4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one (PubChem CID 51592580) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
PubChem CID51592580
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Cn1nc(-c2ccco2)cc(N)c1=O
InChIInChI=1S/C20H25N5O4/c1-20(2)19(28)22-13-6-3-4-7-15(13)25(20)17(26)11-24-18(27)12(21)10-14(23-24)16-8-5-9-29-16/h5,8-10,13,15H,3-4,6-7,11,21H2,1-2H3,(H,22,28)/t13-,15+/m1/s1
InChIKeyYQLVCIBQYNACIU-HIFRSBDPSA-N
XLogP1.13
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one
CID 51495017
2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 51589118
2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 46961048
2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 46960877
2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46961338
4-amino-2-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-6-(furan-2-yl)pyridazin-3-one
CID 51496299
2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(3-chloro-4-piperidin-1-ylphenyl)acetamide
CID 92571086
(2R)-2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N,N-bis(prop-2-enyl)propanamide
CID 51496315
(2S)-2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 51496285
(2R)-2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)propanamide
CID 51583817
4-amino-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 51495033
1-(1-cyclopropylethyl)-3-(furan-2-yl)pyrazol-5-amine
CID 61271706

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
The IUPAC name of (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one (CID 51592580) is (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one is CC1(C)C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Cn1nc(-c2ccco2)cc(N)c1=O.
What is the InChIKey of (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
The InChIKey is YQLVCIBQYNACIU-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-20(2)19(28)22-13-6-3-4-7-15(13)25(20)17(26)11-24-18(27)12(21)10-14(23-24)16-8-5-9-29-16/h5,8-10,13,15H,3-4,6-7,11,21H2,1-2H3,(H,22,28)/t13-,15+/m1/s1.
What are the key properties of (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
(4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one has a molecular weight of 399.45 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 51592580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).