1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one

C30H29N5O — CID 153148663

IUPAC1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one
SMILESC#CCCC(=O)Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1
InChIInChI=1S/C30H29N5O/c1-2-3-6-27(36)18-23-7-9-25(10-8-23)26-11-12-28-29(19-26)33-30(21-32-28)35-16-14-34(15-17-35)22-24-5-4-13-31-20-24/h1,4-5,7-13,19-21H,3,6,14-18,22H2
InChIKeyWAAUFZJCCRVLLF-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.54
Rot. Bonds8

About 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one

1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one (PubChem CID 153148663) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one.

Molecular Properties

Compound Name1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one
PubChem CID153148663
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one
SMILESC#CCCC(=O)Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1
InChIInChI=1S/C30H29N5O/c1-2-3-6-27(36)18-23-7-9-25(10-8-23)26-11-12-28-29(19-26)33-30(21-32-28)35-16-14-34(15-17-35)22-24-5-4-13-31-20-24/h1,4-5,7-13,19-21H,3,6,14-18,22H2
InChIKeyWAAUFZJCCRVLLF-UHFFFAOYSA-N
XLogP4.54
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]ethanone
CID 160916995
1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one
CID 149146623
2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-thiophen-3-ylethanone
CID 159308184
1-pyridin-3-yl-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one
CID 152895241
3-cyclopropyl-N-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propanamide
CID 67035302
1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea
CID 67034956
2-(3-methyl-1,2-oxazol-5-yl)-N-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]acetamide
CID 67035407
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
2-(3-cyanophenyl)-N-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]acetamide;4-piperidin-1-yl-N-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanamide
CID 159130165
1-methyl-N-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]indole-2-carboxamide
CID 67035150
1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one
CID 157464006
1-cyclopropyl-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]propan-2-one
CID 158380673

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one?
The IUPAC name of 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one (CID 153148663) is 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one.
What is the SMILES notation for 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one?
The canonical SMILES for 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one is C#CCCC(=O)Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1.
What is the InChIKey of 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one?
The InChIKey is WAAUFZJCCRVLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-2-3-6-27(36)18-23-7-9-25(10-8-23)26-11-12-28-29(19-26)33-30(21-32-28)35-16-14-34(15-17-35)22-24-5-4-13-31-20-24/h1,4-5,7-13,19-21H,3,6,14-18,22H2.
What are the key properties of 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one?
1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one has a molecular weight of 475.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]hex-5-yn-2-one is sourced from PubChem (CID 153148663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).