ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one

C22H25N7O2 — CID 144591402

IUPACethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one
SMILESCC.O=C1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1.[H][H]
InChIInChI=1S/C20H17N7O2.C2H6.H2/c28-15-9-11-26(12-10-15)20(29)13-5-7-14(8-6-13)21-18-19-23-24-25-27(19)17-4-2-1-3-16(17)22-18;1-2;/h1-8H,9-12H2,(H,21,22);1-2H3;1H
InChIKeyUOSOWZRYUVHLIN-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.49
Rot. Bonds3

About ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one

ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one (PubChem CID 144591402) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one.

Molecular Properties

Compound Nameethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one
PubChem CID144591402
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Nameethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one
SMILESCC.O=C1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1.[H][H]
InChIInChI=1S/C20H17N7O2.C2H6.H2/c28-15-9-11-26(12-10-15)20(29)13-5-7-14(8-6-13)21-18-19-23-24-25-27(19)17-4-2-1-3-16(17)22-18;1-2;/h1-8H,9-12H2,(H,21,22);1-2H3;1H
InChIKeyUOSOWZRYUVHLIN-UHFFFAOYSA-N
XLogP3.49
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 144591459
tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate
CID 73442647
1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidine-4-carboxylic acid
CID 73442170
1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 73442117
cyclopropyl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone
CID 73441895
[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 73388373
(4-pyridin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 22432629
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 15990205
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 90082714
N-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]morpholine-4-carboxamide
CID 73442469
N-pyridin-4-yl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
CID 73442523
N-(2-methoxyethyl)-N-methyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide;molecular hydrogen;propane
CID 144591482

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one?
The IUPAC name of ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one (CID 144591402) is ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one.
What is the SMILES notation for ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one?
The canonical SMILES for ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one is CC.O=C1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one?
The InChIKey is UOSOWZRYUVHLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2.C2H6.H2/c28-15-9-11-26(12-10-15)20(29)13-5-7-14(8-6-13)21-18-19-23-24-25-27(19)17-4-2-1-3-16(17)22-18;1-2;/h1-8H,9-12H2,(H,21,22);1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one?
ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one has a molecular weight of 419.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one is sourced from PubChem (CID 144591402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).