oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone

C25H26N8O3 — CID 90082725

IUPACoxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C25H26N8O3/c34-24(31-11-13-32(14-12-31)25(35)18-9-15-36-16-10-18)17-5-7-19(8-6-17)26-22-23-28-29-30-33(23)21-4-2-1-3-20(21)27-22/h1-8,18H,9-16H2,(H,26,27)
InChIKeyYJWQWINGLUBSRO-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.13
Rot. Bonds4

About oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone

oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone (PubChem CID 90082725) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone
PubChem CID90082725
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Nameoxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C25H26N8O3/c34-24(31-11-13-32(14-12-31)25(35)18-9-15-36-16-10-18)17-5-7-19(8-6-17)26-22-23-28-29-30-33(23)21-4-2-1-3-20(21)27-22/h1-8,18H,9-16H2,(H,26,27)
InChIKeyYJWQWINGLUBSRO-UHFFFAOYSA-N
XLogP2.13
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Pki-402
CID 44187953
Morpholin-4-Yl[4-(Tetrazolo[1,5-A]quinoxalin-4-Ylamino)phenyl]methanone
CID 22432631
N-Benzyl-4-Methyl-1-Phenyl[1,2,4]triazolo[4,3-A]quinoxaline-8-Carboxamide
CID 71153223
N-[2-(dimethylamino)ethyl]-4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)benzamide
CID 44187952
N-ethyl-4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide
CID 44188322
4-{3-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-ureido}-benzamide
CID 44189192
4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzamide
CID 44819201
4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)-N,N-dimethylbenzamide
CID 44819203
1-(2-chlorophenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153321
N-[4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)phenyl]tetrazolo[1,5-a]quinoxalin-4-amine
CID 15990022
N-[(2-Chlorophenyl)methyl]-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990199
N-(2-Phenylethyl)-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990278

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone (CID 90082725) is oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone is O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone?
The InChIKey is YJWQWINGLUBSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c34-24(31-11-13-32(14-12-31)25(35)18-9-15-36-16-10-18)17-5-7-19(8-6-17)26-22-23-28-29-30-33(23)21-4-2-1-3-20(21)27-22/h1-8,18H,9-16H2,(H,26,27).
What are the key properties of oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone?
oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone has a molecular weight of 486.54 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90082725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).